Molecule card · MolClass #80895
CD 03262
CD 03262: 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
- CD 03262Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80895
- InChIKey
- BTYMNVZPZXXQES-LIMNOBDPSA-N
- Canonical SMILES
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)NC(NN=Cc2ccccn2)=S
- Standard InChI
- InChI=1S/C15H10F6N4S/c16-14(17,18)9-5-10(15(19,20)21)7-12(6-9)24-13(26)25-23-8-11-3-1-2-4-22-11/h1-8H,(H2,24,25,26)/b23-8+
- Stored Murcko scaffold
- N(=Cc1ncccc1)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.051
- 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 · CD 03262