Molecule card · MolClass #80795
AW 00227
AW 00227: 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 00227Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80795
- InChIKey
- VJDLAWUAAXGTHW-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1Cl)NC(Nc2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F)=S
- Standard InChI
- InChI=1S/C20H13ClF4N2O2S/c21-17-11-13(3-10-18(17)22)27-19(30)26-12-1-4-14(5-2-12)28-15-6-8-16(9-7-15)29-20(23,24)25/h1-11H,(H2,26,27,30)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)N[CH]Nc3ccccc3
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.
- RDR 00728#81136
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.688
- 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
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 67.8%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 70.8%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 56.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
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
- 27.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00227