Molecule card · MolClass #6113
59-02-9
59-02-9: 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
- MolClass ID
- 6113
- InChIKey
- GVJHHUAWPYXKBD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCc2c(C)c(O)c(C)c(C)c2(O1))
- Standard InChI
- InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
- Stored Murcko scaffold
- O1c2ccccc2CCC1
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.
- Tocopherol (R,S)#1612
- Trolox#1729
- .#2192
- 58-95-7#2591
- 86247-86-1#7282
- 81486-22-8#8496
- 4345-03-3#8914
- HMDB02902#24081
- HMDB06327#24197
- 103770687#25126
- 103282296#25331
- 81066549#27660
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.707 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 11.431
- 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
- 70.6%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.8%
- Applicability domain
- In domain
- Scaffold similarity
- 90.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 69.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.2%
- Applicability domain
- In domain
- Scaffold similarity
- 83.0%
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
- 44.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 59-02-9
Ames Categorization
Dataset #6 · 59-02-9