Molecule card · MolClass #92844

AZM865

AZM865: 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: 92844
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Canonical SMILES: [H]n2ccc1c(cccc12)c3nc(cc(n3)C4(CC4)S(C)(=O)=O)N5CCOCC5
Standard InChI: InChI=1S/C20H22N4O3S/c1-28(25,26)20(6-7-20)17-13-18(24-9-11-27-12-10-24)23-19(22-17)15-3-2-4-16-14(15)5-8-21-16/h2-5,8,13,21H,6-7,9-12H2,1H3
Stored Murcko scaffold: n1c(nc(cc1N2CCOCC2)C3CC3)-c4cccc5[nH]ccc54

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.

AZM895#92874
AZM1014#92993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.324; 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 · AZM865