Molecule card · MolClass #92494

AZM497

AZM497: 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: 92494
InChIKey: VBPPTMDMNMVDMW-PSJAQFSKSA-N
Canonical SMILES: [H]C3(CCCCC3([H])(C(=O)N1CCN(CC1)Cc2ccc(F)cc2))(C(=O)NC(C#N)c4ccccc4(OC))
Standard InChI: InChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2CCCCC2[CH]N3CCN(Cc4ccccc4)CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.586 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.893; 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 · AZM497