Molecule card · MolClass #80412
DSHS 00540
DSHS 00540: 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
- DSHS 00540Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80412
- InChIKey
- BZNLOUUIVVPNRJ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc2cccc(CCc1ccccn1)c2)c3cc(c(cc3Cl)Cl)Cl
- Standard InChI
- InChI=1S/C19H15Cl3N2O2S/c20-16-11-18(22)19(12-17(16)21)27(25,26)24-15-6-3-4-13(10-15)7-8-14-5-1-2-9-23-14/h1-6,9-12,24H,7-8H2
- Stored Murcko scaffold
- n1ccccc1CCc2cccc(c2)NSc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.342
- 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 · DSHS 00540