Molecule card · MolClass #7409
51-03-6
51-03-6: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103771114Liver Toxcicity · compound_name
- MolClass ID
- 7409
- InChIKey
- FIPWRIJSWJWJAI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOCCOCCOCc1cc2OCOc2(cc1(CCC))
- Standard InChI
- InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2OC1
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.
View all molecules with this scaffold →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
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.659
- 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
- 83.7%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 69.1%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.8%
- Applicability domain
- In domain
- Scaffold similarity
- 69.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
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
- 35.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 51-03-6
Ames Categorization
Dataset #6 · 51-03-6
Liver Toxcicity
Dataset #17 · 103771114