Molecule card · MolClass #65291
SEW 03396
SEW 03396: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SEW 03396Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 65291
- InChIKey
- RHKPXWROQDTAQI-UVTDQMKNSA-N
- Canonical SMILES
- CC2=NN(C)C(=O)C2(=NOS(=O)(=O)c1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C11H10ClN3O4S/c1-7-10(11(16)15(2)13-7)14-19-20(17,18)9-5-3-8(12)4-6-9/h3-6H,1-2H3/b14-10-
- Stored Murcko scaffold
- [N]1N=CC(=NOSc2ccccc2)[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.724
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 03396