Molecule card · MolClass #1851
Diethylstilbestrol
Diethylstilbestrol: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- DiethylstilbestrolFlucanozole Synergizer · compound_name103164490Liver Toxcicity · compound_name11532921Mitochondrial Fusion · compound_name
- MolClass ID
- 1851
- InChIKey
- RGLYKWWBQGJZGM-ISLYRVAYSA-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/b18-17+
- 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
- PINOSYLVIN METHYL ETHER#2072
- TRIACETYLRESVERATROL#2122
- DIETHYLSTILBESTROL#2144
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Diethylstilbestrol
Ames Categorization
Dataset #6 · 56-53-1
Liver Toxcicity
Dataset #17 · 103164490
Mitochondrial Fusion
Dataset #19 · 11532921