Molecule card · MolClass #81284
S 12414
S 12414: 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
- S 12414Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81284
- InChIKey
- YPKLTDKUUSUKIQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N3C(=O)C(c2ccccc2)C(C3(=O))N4CCOCC4
- Standard InChI
- InChI=1S/C21H22N2O3/c1-15-7-9-17(10-8-15)23-20(24)18(16-5-3-2-4-6-16)19(21(23)25)22-11-13-26-14-12-22/h2-10,18-19H,11-14H2,1H3
- Stored Murcko scaffold
- O1CCN(CC1)C2[CH]N([CH]C2c3ccccc3)c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.063
- 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
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 67.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 54.3%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
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
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 56.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 50.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
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
- 37.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 12414