Molecule card · MolClass #92281

AZM277

AZM277: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92281
InChIKey: HTLVPFBICBCKPX-UHFFFAOYSA-N
Canonical SMILES: Oc3ccc(CCNCCCOCCOCCc1ccccc1)c2c3(nc(O)s2)
Standard InChI: InChI=1S/C22H28N2O4S/c25-19-8-7-18(21-20(19)24-22(26)29-21)9-12-23-11-4-13-27-15-16-28-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCCOCCOCCc3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

AZM280#92284

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.635; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM277