Molecule card · MolClass #92872

AZM893

AZM893: 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: 92872
InChIKey: RPCQRXGPJQJTIM-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)Cc1ccc2C(=O)C=C(Nc2(c1))c3cccnc3
Standard InChI: InChI=1S/C17H15N3O2/c1-18-17(22)8-11-4-5-13-15(7-11)20-14(9-16(13)21)12-3-2-6-19-10-12/h2-7,9-10H,8H2,1H3,(H,18,22)(H,20,21)
Stored Murcko scaffold: n1cccc(c1)C2=C[CH]c3ccccc3N2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.707; 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 · AZM893