Molecule card · MolClass #80345
BTB 09041
BTB 09041: 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 09041Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80345
- InChIKey
- JTUGQVNGGDUOLN-ODLFYWEKSA-N
- Canonical SMILES
- CCOC(=O)C(=NNc1c(cccc1Cl)Cl)c2csc(N)n2
- Standard InChI
- InChI=1S/C13H12Cl2N4O2S/c1-2-21-12(20)11(9-6-22-13(16)17-9)19-18-10-7(14)4-3-5-8(10)15/h3-6,18H,2H2,1H3,(H2,16,17)/b19-11-
- Stored Murcko scaffold
- N(=Cc1ncsc1)Nc2ccccc2
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.
- 1917599#16027
- 24829305#31239
- CCOC(=O)C(=NNc1c(Cl)cccc1Cl)c1csc(N)n1#150769
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.37
- 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 09041