Molecule card · MolClass #80726
SEW 06266
SEW 06266: 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 06266Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80726
- InChIKey
- OXEISWMILONJCX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)Cl)N2CCN(CC2)c3ccc(cn3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H15ClF3N3O/c18-14-4-1-12(2-5-14)16(25)24-9-7-23(8-10-24)15-6-3-13(11-22-15)17(19,20)21/h1-6,11H,7-10H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]c3ccccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.769 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.523
- 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
active
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 73.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 77.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 06266