Molecule card · MolClass #80730
SEW 06562
SEW 06562: 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 06562Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80730
- InChIKey
- OVLIRMYIVOKVPI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCSCc1cccc(c1)C(F)(F)F)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C17H15ClF3NOS/c18-15-6-4-13(5-7-15)16(23)22-8-9-24-11-12-2-1-3-14(10-12)17(19,20)21/h1-7,10H,8-9,11H2,(H,22,23)
- Stored Murcko scaffold
- S(Cc1ccccc1)CCN[CH]c2ccccc2
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.
- 17413310#51008
- Clc1ccc(CSCCNC(=O)c2ccc(Cl)cc2)cc1#154919
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.455
- 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
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 85.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 50.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 84.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
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
- 30.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 06562