Molecule card · MolClass #92973

AZM994

AZM994: 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: 92973
InChIKey: HKUDWHCDPNNLCH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2nc(C)cc(c2(c1))N4CC(CNC(=O)C3CC3)OC4(=O)
Standard InChI: InChI=1S/C19H21N3O4/c1-11-7-17(15-8-13(25-2)5-6-16(15)21-11)22-10-14(26-19(22)24)9-20-18(23)12-3-4-12/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1ccc(c2ccccc12)N3[CH]OC(CN[CH]C4CC4)C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.455; 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 · AZM994