Molecule card · MolClass #80389
CD 06681
CD 06681: 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
- CD 06681Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80389
- InChIKey
- ATYARZSCGLJYIH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C=1OC(N)=C(C#N)C(C=1(C#N))c2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C17H15Cl2N3O/c1-17(2,3)15-9(7-20)13(10(8-21)16(22)23-15)14-11(18)5-4-6-12(14)19/h4-6,13H,22H2,1-3H3
- Stored Murcko scaffold
- O1C=CC(C=C1)c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.449
- 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
- 63.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 75.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
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
- 33.4%
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
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 06681