Molecule card · MolClass #80417
GK 00860
GK 00860: 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
- GK 00860Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80417
- InChIKey
- JVYDCQNMMULBIL-HNQUOIGGSA-N
- Canonical SMILES
- O=C(NC=Cc1ccsc1)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C15H10F6N2OS/c16-14(17,18)10-5-11(15(19,20)21)7-12(6-10)23-13(24)22-3-1-9-2-4-25-8-9/h1-8H,(H2,22,23,24)/b3-1+
- Stored Murcko scaffold
- s1ccc(c1)C=CN[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
- 3
- 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
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.271
- 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 · GK 00860