Molecule card · MolClass #61619
SEW 05604
SEW 05604: 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
- SEW 05604Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 61619
- InChIKey
- BLPOFXABFGQLSX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)C(=O)C(C)c3ccc(cc3)CC(C)C
- Standard InChI
- InChI=1S/C24H32N2O2/c1-18(2)17-20-9-11-21(12-10-20)19(3)24(27)26-15-13-25(14-16-26)22-7-5-6-8-23(22)28-4/h5-12,18-19H,13-17H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN([CH]Cc3ccccc3)CC2
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.
- 1921782#13579
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.419
- 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
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 89.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 67.7%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
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
- 40.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 05604