Molecule card · MolClass #92236

AZM226

AZM226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 92236
InChIKey: SZEATWKNDKWXLO-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC23(CC1CC(CC(C1)C2)C3))c4cc(ccc4Cl)N5CCNCC5
Standard InChI: InChI=1S/C22H30ClN3O/c23-20-2-1-18(26-5-3-24-4-6-26)10-19(20)21(27)25-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-2,10,15-17,24H,3-9,11-14H2,(H,25,27)
Stored Murcko scaffold: c1cc([CH]NCC23CC4CC(CC(C4)C2)C3)cc(c1)N5CCNCC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.947 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.466; 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 · AZM226