Molecule card · MolClass #2144
DIETHYLSTILBESTROL
DIETHYLSTILBESTROL: 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
- DIETHYLSTILBESTROLCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2144
- InChIKey
- RGLYKWWBQGJZGM-UHFFFAOYSA-N
- Canonical SMILES
- CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccccc2
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 01042#697
- LOPAC 01122#842
- LOPAC 00461#1030
- LOPAC 00203#1115
- Diethylstilbestrol#1851
- PINOSYLVIN METHYL ETHER#2072
- TRIACETYLRESVERATROL#2122
- RESVERATROL#2159
- RESVERATROL 4'-METHYL ETHER#2204
- N,N,N-trimethyl-1-(4-trans-stilbenoxy)-2-propylammonium iodide#2352
- MG 624#2356
- 74518-99-3#2471
- 81-11-8#2723
- 130-80-3#2874
- 108618-29-7#3419
- 118745-12-3#3965
- 843-23-2#4008
- 621-96-5#4300
- 4309-66-4#5204
- 108618-28-6#5212
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.556
- 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
- 69.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 50.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
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
- 29.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -0.45862113004771
Toxicity Benchmark
Dataset #5 · 56-53-1