Molecule card · MolClass #92810

AZM829

AZM829: 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: 92810
InChIKey: CBEIXCAXMNUYQC-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2nc1C(=O)NC=Nc1s2)c3ccccc3
Standard InChI: InChI=1S/C12H8N4O2S/c17-9(7-4-2-1-3-5-7)16-12-15-8-10(18)13-6-14-11(8)19-12/h1-6H,(H,13,14,18)(H,15,16,17)
Stored Murcko scaffold: N1=CN[CH]c2nc(sc12)N[CH]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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.613; 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 · AZM829