Molecule card · MolClass #92254

AZM246

AZM246: 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: 92254
InChIKey: IZSSXVOTZNFJIV-UHFFFAOYSA-N
Canonical SMILES: [H]n4nc2cccc(Oc1ccccc1)c2c4(NCc3cc(ccc3(OC))OC)
Standard InChI: InChI=1S/C22H21N3O3/c1-26-17-11-12-19(27-2)15(13-17)14-23-22-21-18(24-25-22)9-6-10-20(21)28-16-7-4-3-5-8-16/h3-13H,14H2,1-2H3,(H2,23,24,25)
Stored Murcko scaffold: n1[nH]c(NCc2ccccc2)c3c1cccc3Oc4ccccc4

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.

AZM184#92197
AZM185#92198
AZM247#92255

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.619; 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 · AZM246