Molecule card · MolClass #92526

AZM530

AZM530: 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: 92526
InChIKey: GQFQSTFIMMNJGW-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1SCC(=O)Nc2cc(C)on2)c3cccnc3
Standard InChI: InChI=1S/C15H16N6O2S/c1-3-21-14(11-5-4-6-16-8-11)18-19-15(21)24-9-13(22)17-12-7-10(2)23-20-12/h4-8H,3,9H2,1-2H3,(H,17,20,22)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2nocc2)-c3cnccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.985; 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 · AZM530