Molecule card · MolClass #92368

AZM366

AZM366: 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: 92368
InChIKey: KEVPDIFYRCNXJS-UHFFFAOYSA-N
Canonical SMILES: OCCCNc3ccc2c(ccc(c2(NC(=O)CC1CCCCC1))Cl)n3
Standard InChI: InChI=1S/C20H26ClN3O2/c21-16-8-9-17-15(7-10-18(23-17)22-11-4-12-25)20(16)24-19(26)13-14-5-2-1-3-6-14/h7-10,14,25H,1-6,11-13H2,(H,22,23)(H,24,26)
Stored Murcko scaffold: n1cccc2c1cccc2N[CH]CC3CCCCC3

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.

AZM314#92317

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.893 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.15; 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 · AZM366