Molecule card · MolClass #80770
SPB 04439
SPB 04439: 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
- SPB 04439Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80770
- InChIKey
- YNUQHMHMYSUKFL-NDENLUEZSA-N
- Canonical SMILES
- Cc1cccc(c1)NN=C(C(=O)c2cccs2)C(=O)C(F)(F)F
- Standard InChI
- InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,19H,1H3/b20-12-
- Stored Murcko scaffold
- N(=C[CH]c1sccc1)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.386
- 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 · SPB 04439