Molecule card · MolClass #92589

AZM599

AZM599: 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: 92589
InChIKey: DHNKGZRZFTXMAC-UHFFFAOYSA-N
Canonical SMILES: CSCCC(NC(=O)c1ccccc1)c4nc2ccccc2n4(Cc3ccc(C#N)cc3)
Standard InChI: InChI=1S/C26H24N4OS/c1-32-16-15-23(29-26(31)21-7-3-2-4-8-21)25-28-22-9-5-6-10-24(22)30(25)18-20-13-11-19(17-27)12-14-20/h2-14,23H,15-16,18H2,1H3,(H,29,31)
Stored Murcko scaffold: n1c2ccccc2n(c1CN[CH]c3ccccc3)Cc4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.676; 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 · AZM599