Molecule card · MolClass #92164

AZM144

AZM144: 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: 92164
InChIKey: OEZYOXZAUKYBEC-UHFFFAOYSA-N
Canonical SMILES: CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H28N2O3/c1-13(20-9-14-6-15(10-20)8-16(7-14)11-20)21-12-19(23)17-2-4-18(5-3-17)22(24)25/h2-5,13-16,19,21,23H,6-12H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CCNCC23CC4CC(CC(C4)C2)C3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.964; 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 · AZM144