Molecule card · MolClass #80328
BTB 06084
BTB 06084: 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 06084Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80328
- InChIKey
- UHKQRVHKTCJLIX-PJQLUOCWSA-N
- Canonical SMILES
- CN(C)C=Nc1nnc(s1)Sc3nc2c(cc(cc2s3)Cl)Cl
- Standard InChI
- InChI=1S/C12H9Cl2N5S3/c1-19(2)5-15-10-17-18-12(21-10)22-11-16-9-7(14)3-6(13)4-8(9)20-11/h3-5H,1-2H3/b15-5+
- Stored Murcko scaffold
- n1nc(sc1)Sc2nc3ccccc3s2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.225
- 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 06084