Molecule card · MolClass #92950

AZM971

AZM971: 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: 92950
InChIKey: JHOPUUXSVMTKFA-NVQRDWNXSA-N
Canonical SMILES: [H]C4(CSCCCNC(=O)Nc1ccc(cc1)Cl)(OC([H])(n3cnc2c(N)ncnc23)C([H])(O)C4([H])(O))
Standard InChI: InChI=1S/C20H24ClN7O4S/c21-11-2-4-12(5-3-11)27-20(31)23-6-1-7-33-8-13-15(29)16(30)19(32-13)28-10-26-14-17(22)24-9-25-18(14)28/h2-5,9-10,13,15-16,19,29-30H,1,6-8H2,(H2,22,24,25)(H2,23,27,31)/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.

AZM972#92951
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.969 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.52; 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 · AZM971