Molecule card · MolClass #92253

AZM245

AZM245: 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: 92253
InChIKey: ULYAVZFGXSQWBB-UHFFFAOYSA-N
Canonical SMILES: COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccccc3
Standard InChI: InChI=1S/C18H21N3O2/c1-23-16-7-10-19-17(13-16)20-15-8-11-21(12-9-15)18(22)14-5-3-2-4-6-14/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,19,20)
Stored Murcko scaffold: n1ccccc1NC2CCN([CH]c3ccccc3)CC2

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.

AZM242#92250

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.961; 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 · AZM245