Molecule card · MolClass #92918

AZM939

AZM939: 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: 92918
InChIKey: XJIPRGACXFXEME-UHFFFAOYSA-N
Canonical SMILES: COc4cccc2c4(c(nn2(Cc1cccc(CNC(C)=O)c1))NS(=O)(=O)c3ccc(Cl)s3)
Standard InChI: InChI=1S/C22H21ClN4O4S2/c1-14(28)24-12-15-5-3-6-16(11-15)13-27-17-7-4-8-18(31-2)21(17)22(25-27)26-33(29,30)20-10-9-19(23)32-20/h3-11H,12-13H2,1-2H3,(H,24,28)(H,25,26)
Stored Murcko scaffold: n1c(NSc2sccc2)c3ccccc3n1Cc4ccccc4

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.

AZM942#92921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.012 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.303; 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 · AZM939