Molecule card · MolClass #93064

AZM1086

AZM1086: 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: 93064
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Canonical SMILES: CS(=O)(=O)c1ccc(nc1)c5nnc(C=Cc2nnc(o2)c3ccc(C#N)cc3)n5(c4ccccc4Cl)
Standard InChI: InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
Stored Murcko scaffold: n1nc(oc1C=Cc2nnc(-c3ncccc3)n2-c4ccccc4)-c5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.683; 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 · AZM1086