Molecule card · MolClass #80813
BTB 02167
BTB 02167: 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
- BTB 02167Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80813
- InChIKey
- LODJNFODNVTBNJ-RQZCQDPDSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NN=Cc2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C14H12Cl2N2O2S/c1-10-2-5-12(6-3-10)21(19,20)18-17-9-11-4-7-13(15)14(16)8-11/h2-9,18H,1H3/b17-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)NSc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.503
- 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 · BTB 02167