Molecule card · MolClass #92839

AZM859

AZM859: 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: 92839
InChIKey: JTNZAVDOINZQTL-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)NC(=O)c4cnn(c1ccccc1)c4(NS(=O)(=O)c2ccc(cc2)c3cnco3)
Standard InChI: InChI=1S/C24H25N5O4S/c1-3-18(4-2)27-24(30)21-14-26-29(19-8-6-5-7-9-19)23(21)28-34(31,32)20-12-10-17(11-13-20)22-15-25-16-33-22/h5-16,18,28H,3-4H2,1-2H3,(H,27,30)
Stored Murcko scaffold: n1coc(c1)-c2ccc(SNc3ccnn3-c4ccccc4)cc2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.482; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM859