Molecule card · MolClass #92283

AZM279

AZM279: 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: 92283
InChIKey: NVQATEKCHLOWBW-UHFFFAOYSA-N
Canonical SMILES: CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc3ccccc3
Standard InChI: InChI=1S/C23H29N3O4S/c1-26(20(28)11-16-30-15-10-17-5-3-2-4-6-17)14-13-24-12-9-18-7-8-19(27)21-22(18)31-23(29)25-21/h2-8,24,27H,9-16H2,1H3,(H,25,29)
Stored Murcko scaffold: n1csc2c1cccc2CCNCC[N][CH]CCOCCc3ccccc3

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.

AZM275#92279

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.939; 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 · AZM279