Molecule card · MolClass #92952

AZM973

AZM973: 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: 92952
InChIKey: QXFPNNTUVJVVLF-NVQRDWNXSA-N
Canonical SMILES: [H]C4(CSCCCNC(=O)Nc1ccccc1)(OC([H])(n3cnc2c(N)ncnc23)C([H])(O)C4([H])(O))
Standard InChI: InChI=1S/C20H25N7O4S/c21-17-14-18(24-10-23-17)27(11-25-14)19-16(29)15(28)13(31-19)9-32-8-4-7-22-20(30)26-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,28-29H,4,7-9H2,(H2,21,23,24)(H2,22,26,30)/t13-,15-,16-,19-/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
AZM972#92951

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.898; 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 · AZM973