Molecule card · MolClass #80689
SEW 00578
SEW 00578: 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 00578Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80689
- InChIKey
- JNOSGALIRMRYIB-HMMYKYKNSA-N
- Canonical SMILES
- CC3CC(=NNc1ccc(cc1)Br)c2cc(ccc2S3(=O)(=O))Cl
- Standard InChI
- InChI=1S/C16H14BrClN2O2S/c1-10-8-15(20-19-13-5-2-11(17)3-6-13)14-9-12(18)4-7-16(14)23(10,21)22/h2-7,9-10,19H,8H2,1H3/b20-15+
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2c3ccccc3SCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.718 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.315
- 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 00578