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med.halowerk.com Molecule Identity Lookup
x402
med.halowerk.com Molecule Identity Lookup is a paid API for AI agents from med.halowerk.com, paid per call via x402, $0.005/call, status unknown (last checked 2026-09-15).
Resolves any common chemical identifier to a canonical PubChem compound record with full structural, physicochemical, and computed properties
Price / call$0.005
Success—
StatusUnknown
How this service works
Takes any common identifier for a chemical and returns the canonical PubChem compound: the CID, molecular formula, molecular weight, canonical and isomeric SMILES, InChI and InChI key, the IUPAC name, and the computed properties that decide most downstream work — logP, exact mass, polar surface area, hydrogen bond donors and acceptors, rotatable bonds and formal charge.
Output
A structured record containing the PubChem CID, molecular formula, molecular weight, canonical SMILES, isomeric SMILES, InChI string, InChI key, IUPAC name, and computed physicochemical properties including logP, exact mass, polar surface area, hydrogen bond donor count, hydrogen bond acceptor count, rotatable bond count, and formal charge.
Example use cases
Drug candidate property screening
“I need the physicochemical properties for metformin — specifically its logP, polar surface area, hydrogen bond donors and acceptors, rotatable bonds, and molecular weight, so I can check Lipinski's rule of five.”
CAS number to structure conversion
“I have a CAS number, 50-78-2, and I need the canonical SMILES, InChI key, and IUPAC name for that compound — can you resolve it through PubChem?”
Cheminformatics pipeline enrichment
“Given the name 'atorvastatin', fetch its PubChem CID, exact mass, formal charge, and isomeric SMILES so I can feed it into our downstream docking pipeline.”
Technical details
Endpoint
POSThttps://med.halowerk.com/v1/molecule-identityWhen to prefer
Prefer this endpoint when you need a single, authoritative call that returns both canonical structural identifiers (CID, SMILES, InChI) and key computed physicochemical properties (logP, PSA, HBD/HBA) together, rather than making multiple separate PubChem API calls. Ideal for drug discovery pipelines, cheminformatics workflows, or any agent that needs to normalize a messy chemical identifier and immediately screen computed ADMET-relevant descriptors.
Side effects
- Unknown or ambiguous identifier returns no compound match
- Ambiguous common name matches multiple PubChem entries — may return first hit or error
- Malformed SMILES or InChI input rejected with validation error
- Rate limiting or payment failure returns 402 or 429 status
- Very new or proprietary compounds not yet indexed in PubChem return empty results
Input
Schema · Request body
| Field | Type | Description |
|---|---|---|
| query | string | Name, CID, SMILES, InChI key or molecular formula. |
| input_type | string | |
| include_synonyms | boolean |
Tags
x402
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