Molecule card · MolClass #80302
AW 00564
AW 00564: 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 00564Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80302
- InChIKey
- YLOMVRIFMKRMJR-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccnc(n1)N2CCCN(CC2)C(Nc3ccc(cc3Cl)Cl)=S
- Standard InChI
- InChI=1S/C17H16Cl2F3N5S/c18-11-2-3-13(12(19)10-11)24-16(28)27-7-1-6-26(8-9-27)15-23-5-4-14(25-15)17(20,21)22/h2-5,10H,1,6-9H2,(H,24,28)
- Stored Murcko scaffold
- n1cccnc1N2CCN([CH]Nc3ccccc3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.356
- 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
- 88.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.1%
- 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
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 90.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
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
- 25.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00564