Molecule card · MolClass #92936

AZM957

AZM957: 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: 92936
InChIKey: DHXMMCBBFYWCNV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)Nc1cc2NCCC(=Nc2(c(N)n1))c3ccccc3
Standard InChI: InChI=1S/C17H19N5O2/c1-2-24-17(23)22-14-10-13-15(16(18)21-14)20-12(8-9-19-13)11-6-4-3-5-7-11/h3-7,10,19H,2,8-9H2,1H3,(H3,18,21,22,23)
Stored Murcko scaffold: n1ccc2NCCC(=Nc2c1)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.058; 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 · AZM957