Molecule card · MolClass #92165

AZM145

AZM145: 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: 92165
InChIKey: OEGABHQAWDXQMV-NSHDSACASA-N
Canonical SMILES: [H]C(CC(C)C)(NC(=O)N1CCOCC1)C(=O)NCC#N
Standard InChI: InChI=1S/C13H22N4O3/c1-10(2)9-11(12(18)15-4-3-14)16-13(19)17-5-7-20-8-6-17/h10-11H,4-9H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
Stored Murcko scaffold: [N]1CCOCC1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.282; 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 · AZM145