Molecule card · MolClass #80605
RF 04939
RF 04939: 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
- RF 04939Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80605
- InChIKey
- MAGWZBFAPPIJIO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(c(c1)Cl)Cl)c2cccnc2(OCC(F)(F)F)
- Standard InChI
- InChI=1S/C15H11Cl2F3N2O2/c16-11-4-3-9(6-12(11)17)7-22-13(23)10-2-1-5-21-14(10)24-8-15(18,19)20/h1-6H,7-8H2,(H,22,23)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NCc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.197
- 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
- 53.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.2%
- Applicability domain
- In domain
- Scaffold similarity
- 68.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RF 04939