Molecule card · MolClass #92280

AZM276

AZM276: 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: 92280
InChIKey: SAGQYGYKRVWICY-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23
Standard InChI: InChI=1S/C25H34N2O3S/c1-25(2,15-7-4-8-17-30-18-14-19-9-5-3-6-10-19)26-16-13-20-11-12-21(28)22-23(20)31-24(29)27-22/h3,5-6,9-12,26,28H,4,7-8,13-18H2,1-2H3,(H,27,29)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCCCCCOCCc3ccccc3

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.

AZM170#92185

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.776; 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 · AZM276