Molecule card · MolClass #92098

AZM33

AZM33: 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: 92098
InChIKey: OKOUVXZHGBZILV-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccncc1)c3cccc2ccccc23
Standard InChI: InChI=1S/C16H12N2O/c19-16(18-13-8-10-17-11-9-13)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,17,18,19)
Stored Murcko scaffold: n1ccc(cc1)N[CH]c2cccc3ccccc32

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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 · AZM33