Molecule card · MolClass #92812

AZM831

AZM831: 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: 92812
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Canonical SMILES: [H]n2ncc1c(cccc12)c5nc4cc(CN3CCN(CC3)S(C)(=O)=O)sc4c(n5)N6CCOCC6
Standard InChI: InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
Stored Murcko scaffold: n1cc2c(cccc2-c3nc4cc(sc4c(n3)N5CCOCC5)CN6CCNCC6)[nH]1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 513.639 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.018; 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 · AZM831