Molecule card · MolClass #92528

AZM532

AZM532: 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: 92528
InChIKey: LPZYCRFRHGYMOO-UHFFFAOYSA-N
Canonical SMILES: CCn1c(nnc1SCC(=O)Nc2cc(C)on2)c3ccccc3
Standard InChI: InChI=1S/C16H17N5O2S/c1-3-21-15(12-7-5-4-6-8-12)18-19-16(21)24-10-14(22)17-13-9-11(2)23-20-13/h4-9H,3,10H2,1-2H3,(H,17,20,22)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2nocc2)-c3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.237; 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 · AZM532