Molecule card · MolClass #57841
BTB 05678
BTB 05678: 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 05678Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57841
- InChIKey
- YIOHYFNDWMQJIH-AWQFTUOYSA-N
- Canonical SMILES
- Cc2cc(cc(c2(OS(=O)(=O)c1cc(cc(c1)Cl)Cl))Cl)N=CN(C)C
- Standard InChI
- InChI=1S/C16H15Cl3N2O3S/c1-10-4-13(20-9-21(2)3)8-15(19)16(10)24-25(22,23)14-6-11(17)5-12(18)7-14/h4-9H,1-3H3/b20-9+
- Stored Murcko scaffold
- O(Sc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.727 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.177
- 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 05678