Molecule card · MolClass #92335

AZM333

AZM333: 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: 92335
InChIKey: BOXHESMXGWQKOM-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CN2CCC3(CC2)(CCN(CC3)C(=O)c4ccccc4)
Standard InChI: InChI=1S/C24H30N2O/c1-20-6-5-7-21(18-20)19-25-14-10-24(11-15-25)12-16-26(17-13-24)23(27)22-8-3-2-4-9-22/h2-9,18H,10-17,19H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCC3(CC2)CCN(Cc4ccccc4)CC3

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.

AZM338#92340

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.785; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM333