Molecule card · MolClass #92951

AZM972

AZM972: 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: 92951
InChIKey: INBWFQMVGLHKHO-WGQQHEPDSA-N
Canonical SMILES: [H]C4(CSCCCNC(=O)Nc1ccc(cc1)C(C)C)(OC([H])(n3cnc2c(N)ncnc23)C([H])(O)C4([H])(O))
Standard InChI: InChI=1S/C23H31N7O4S/c1-13(2)14-4-6-15(7-5-14)29-23(33)25-8-3-9-35-10-16-18(31)19(32)22(34-16)30-12-28-17-20(24)26-11-27-21(17)30/h4-7,11-13,16,18-19,22,31-32H,3,8-10H2,1-2H3,(H2,24,26,27)(H2,25,29,33)/t16-,18-,19-,22-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC(CSCCCN[CH]Nc4ccccc4)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.

AZM971#92950
AZM973#92952

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: 501.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.303; 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 · AZM972