Molecule card · MolClass #92744

AZM763

AZM763: 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: 92744
InChIKey: JRNCUKITPWCDPD-IAGOWNOFSA-N
Canonical SMILES: [H]C3(CCCCC3([H])(C(=O)N1CCN(CC1)c2nc(cs2)C(C)(C)C))(C(=O)NC4(C#N)(CC4))
Standard InChI: InChI=1S/C23H33N5O2S/c1-22(2,3)18-14-31-21(25-18)28-12-10-27(11-13-28)20(30)17-7-5-4-6-16(17)19(29)26-23(15-24)8-9-23/h14,16-17H,4-13H2,1-3H3,(H,26,29)/t16-,17-/m1/s1
Stored Murcko scaffold: n1ccsc1N2CCN([CH]C3CCCCC3[CH]NC4CC4)CC2

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.

AZM753#92735
AZM754#92736

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.985; 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 · AZM763