Molecule card · MolClass #2190
2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE
2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2190
- InChIKey
- BKFGETNNNHDCBQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C(=O)c2cc(O)c(OC)c(OC)c2(O)
- Standard InChI
- InChI=1S/C17H18O6/c1-4-23-11-7-5-10(6-8-11)14(19)12-9-13(18)16(21-2)17(22-3)15(12)20/h5-9,18,20H,4H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccccc2
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 00410#434
- LOPAC 00995#622
- LOPAC 00631#965
- Dioxybenzone#1960
- Oxybenzone#2002
- 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
- 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
- 111753-73-2#2764
- 119-61-9#4713
- 42017-89-0#5220
- 72-55-9#5296
- 90-94-8#5715
- 2465-27-2#6268
- NOCAS_M512#7294
- 134308-13-7#8588
- 22071-15-4#8687
- 1952164#11554
- 3634810#12207
- 3635011#12208
- 1917063#12955
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 79.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 89.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
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
- 41.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -4.00902017189735