Molecule card · MolClass #92714

AZM731

AZM731: 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: 92714
InChIKey: HGJTURTZFKNELD-HZPDHXFCSA-N
Canonical SMILES: [H]n2c5ccc(F)cc5(c1CN(CCc12)C(=O)C4([H])(CCCCC4([H])(C(=O)NC3(C#N)(CC3))))
Standard InChI: InChI=1S/C23H25FN4O2/c24-14-5-6-19-17(11-14)18-12-28(10-7-20(18)26-19)22(30)16-4-2-1-3-15(16)21(29)27-23(13-25)8-9-23/h5-6,11,15-16,26H,1-4,7-10,12H2,(H,27,29)/t15-,16-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3c2CN([CH]C4CCCCC4[CH]NC5CC5)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.296; 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 · AZM731