Molecule card · MolClass #80301
AW 00519
AW 00519: 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
- AW 00519Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80301
- InChIKey
- CFRUILDDWJJURK-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)NC(N2CCCN(CC2)Cc3ccc(cc3Cl)Cl)=S
- Standard InChI
- InChI=1S/C19H20Cl2FN3S/c20-15-3-2-14(18(21)12-15)13-24-8-1-9-25(11-10-24)19(26)23-17-6-4-16(22)5-7-17/h2-7,12H,1,8-11,13H2,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CCN(Cc3ccccc3)CCC2
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.
- 1364451#18225
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.49
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
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
- 80.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 53.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 88.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
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
- 35.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00519