Molecule card · MolClass #80833
BTB 05178
BTB 05178: 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 05178Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80833
- InChIKey
- OIKZFMALSWELKZ-OHGISNTKSA-N
- Canonical SMILES
- Br.CC(C)(C)c2csc(NN=Cc1ccc(cc1)Cl)n2
- Standard InChI
- InChI=1S/C14H16ClN3S.BrH/c1-14(2,3)12-9-19-13(17-12)18-16-8-10-4-6-11(15)7-5-10;/h4-9H,1-3H3,(H,17,18);1H/b16-8+;
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nccs2
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.
- 2070110#17161
- 1946828#18014
- BTB 05144#80324
- Br.CC(=NNc1nc(C(C)(C)C)cs1)c1ccc(Cl)c(Cl)c1#150764
- Br.CC(C)(C)c1csc(NN=Cc2ccc(Cl)cc2)n1#151763
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.682
- 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 05178