Molecule card · MolClass #1729
Trolox
Trolox: 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
- TroloxFlucanozole Synergizer · compound_name56463570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1729
- InChIKey
- GLEVLJDDWXEYCO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)c2OC(C)(CCc2(c(C)c1(O)))C(=O)O
- Standard InChI
- InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
- 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
- .#2192
- 58-95-7#2591
- 59-02-9#6113
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.008
- 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
- 91.7%
- 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
no toxicity reported
- Model confidence
- 67.3%
- 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
- 84.3%
- 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
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.0%
- 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
- 89.0%
- 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
- 87.2%
- 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
- 100.0%
- 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
- 79.1%
- 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
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Trolox
Antifungal Pump Inhibitors
Dataset #18 · 56463570