Molecule card · MolClass #92875

AZM896

AZM896: 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: 92875
InChIKey: YPHDIMUXXABSSO-YTTGMZPUSA-N
Canonical SMILES: [H]C(O)(CNC(C)(C)Cc1cccc(c1)CC(=O)NCc2cccc(c2)c3ccc(O)cc3)c4ccc(O)c(c4)NS(C)(=O)=O
Standard InChI: InChI=1S/C34H39N3O6S/c1-34(2,36-22-32(40)28-12-15-31(39)30(19-28)37-44(3,42)43)20-24-7-4-6-23(16-24)18-33(41)35-21-25-8-5-9-27(17-25)26-10-13-29(38)14-11-26/h4-17,19,32,36-40H,18,20-22H2,1-3H3,(H,35,41)/t32-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)-c2cccc(c2)CN[CH]Cc3cccc(c3)CCNCCc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 617.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.397; 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 · AZM896