Molecule card · MolClass #81028
JFD 02972
JFD 02972: 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
- JFD 02972Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81028
- InChIKey
- PNHFCVLKJMHHPH-UHFFFAOYSA-N
- Canonical SMILES
- OC(CNCc1ccccc1)Cn3c4ccc(cc4(c2cc(ccc23)Cl))Cl
- Standard InChI
- InChI=1S/C22H20Cl2N2O/c23-16-6-8-21-19(10-16)20-11-17(24)7-9-22(20)26(21)14-18(27)13-25-12-15-4-2-1-3-5-15/h1-11,18,25,27H,12-14H2
- Stored Murcko scaffold
- c1ccc(cc1)CNCCCn2c3ccccc3c4ccccc42
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
- 2
- 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
- 37.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.731
- 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
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
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
- 42.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 61.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 02972