Molecule card · MolClass #92992

AZM1013

AZM1013: 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: 92992
InChIKey: NDBQYPUELRHJBZ-OCCSQVGLSA-N
Canonical SMILES: [H]C3(C)(CN(c1ccc2OCC(=O)Nc2(n1))C([H])(CO3)c4ccccc4)
Standard InChI: InChI=1S/C18H19N3O3/c1-12-9-21(14(10-23-12)13-5-3-2-4-6-13)16-8-7-15-18(19-16)20-17(22)11-24-15/h2-8,12,14H,9-11H2,1H3,(H,19,20,22)/t12-,14+/m1/s1
Stored Murcko scaffold: n1c(ccc2OC[CH]Nc12)N3CCOCC3c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.059; 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 · AZM1013