Molecule card · MolClass #92820

AZM839

AZM839: 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: 92820
InChIKey: LYAULIIFPDSAKW-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2
Standard InChI: InChI=1S/C14H21N3O3S2/c1-2-7-15-13(18)11-21-14-6-5-12(10-16-14)22(19,20)17-8-3-4-9-17/h5-6,10H,2-4,7-9,11H2,1H3,(H,15,18)
Stored Murcko scaffold: n1cccc(SN2CCCC2)c1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.883; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM839