Molecule card · MolClass #1416
Hexestrol
Hexestrol: 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
- HexestrolFlucanozole Synergizer · compound_nameHEXESTROLCompound accumulation in C. elegans · compound_name103164055Liver Toxcicity · compound_name
- MolClass ID
- 1416
- InChIKey
- PBBGSZCBWVPOOL-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1ccc(O)cc1)C(CC)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CCc2ccccc2
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.
- LOPAC 00670#75
- Levopropoxyphene napsylate#1983
- 621-95-4#3949
- 13024-49-2#5307
- 123094732#25086
- 47196040#26669
- 24812853#49284
- 24812850#49285
- 24812802#49286
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.702
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 84.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 50.2%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.5%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
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
- 49.3%
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
- 74.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Hexestrol
Compound accumulation in C. elegans
Dataset #4 · -3.69237902565392
Liver Toxcicity
Dataset #17 · 103164055