Molecule card · MolClass #92953

AZM974

AZM974: 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: 92953
InChIKey: LXPZLICTVQWCKP-WVSUBDOOSA-N
Canonical SMILES: [H]C4(CSCCCNC(=O)NCc1ccccc1)(OC([H])(n3cnc2c(N)ncnc23)C([H])(O)C4([H])(O))
Standard InChI: InChI=1S/C21H27N7O4S/c22-18-15-19(26-11-25-18)28(12-27-15)20-17(30)16(29)14(32-20)10-33-8-4-7-23-21(31)24-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16-17,20,29-30H,4,7-10H2,(H2,22,25,26)(H2,23,24,31)/t14-,16-,17-,20-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC(CSCCCN[CH]NCc4ccccc4)CC3)c1

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.042; 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 · AZM974