Molecule card · MolClass #16636
1572
1572: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103165831Liver Toxcicity · compound_name
- MolClass ID
- 16636
- InChIKey
- WEXRUCMBJFQVBZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(C)C1(CC)(C(=O)NC(O)=NC1(=O))
- Standard InChI
- InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
- Stored Murcko scaffold
- N1=CN[CH]C[CH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.737
- 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
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.7%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 63.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 75.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
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
- 24.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1572
Liver Toxcicity
Dataset #17 · 103165831