Molecule card · MolClass #81196
RJF 00696
RJF 00696: 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
- RJF 00696Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81196
- InChIKey
- KKEJDWXHUCZSOR-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(c(c1)NC(Nc2cc(cc(c2)Cl)Cl)=S)N3CCCC3
- Standard InChI
- InChI=1S/C18H16Cl2F3N3S/c19-12-8-13(20)10-14(9-12)24-17(27)25-15-7-11(18(21,22)23)3-4-16(15)26-5-1-2-6-26/h3-4,7-10H,1-2,5-6H2,(H2,24,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2N3CCCC3
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
- 3
- 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
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.261
- 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
- 98.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 56.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 77.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
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
- 27.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJF 00696