Molecule card · MolClass #80693
SEW 01395
SEW 01395: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SEW 01395Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80693
- InChIKey
- DDOYKOFEQKTSOC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C15H10F6N4O2S/c16-14(17,18)7-3-8(15(19,20)21)5-9(4-7)23-24-11(26)10-6-22-13-25(12(10)27)1-2-28-13/h3-6,23H,1-2H2,(H,24,26)
- Stored Murcko scaffold
- N=1C=C([CH]NNc2ccccc2)[CH]N3C1SCC3
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.
No other molecules currently have this stored scaffold.
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
- 99.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.193
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.8%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 01395