Molecule card · MolClass #92647

AZM659

AZM659: 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: 92647
InChIKey: FAXCNWHLDSZHPC-QHCPKHFHSA-N
Canonical SMILES: [H]C(O)(CNCCCSCCOCCc2cccc1ccccc12)c3ccc(O)c4NC(=O)Sc34
Standard InChI: InChI=1S/C26H30N2O4S2/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-15-33-16-14-32-13-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1
Stored Murcko scaffold: O(CCSCCCNCCc1cccc2N[CH]Sc21)CCc3cccc4ccccc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.425; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM659