Molecule card · MolClass #156442
COc1cccc(c1)C1Oc2ccc(OC)cc2C(=O)C=1
COc1cccc(c1)C1Oc2ccc(OC)cc2C(=O)C=1: molecular structure, identifiers, source datasets and 14 saved model results in MolClass.
0 source records · 14 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156442
- InChIKey
- LLLIKVGWTVPYAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3
- Standard InChI
- InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
Registry normalization: IMPORTED_CDK_2_12. 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 00653#69
- LOPAC 01016#598
- LOPAC 01061#672
- LOPAC 01047#708
- LOPAC 01176#924
- LOPAC 01174#951
- Acacetin#1354
- Chrysin#1903
- Kaempferol#1905
- 8,2'-DIMETHOXYFLAVONE#2077
- GENKWANIN#2087
- 3,8-DIMETHOXYFLAVONE#2088
- METHOXYVONE#2091
- 4'-METHOXYFLAVONE#2092
- IPRIFLAVONE#2145
- 7,8-DIHYDROXYFLAVONE#2208
- BAICALEIN#2233
- 5,2'-DIMETHOXYFLAVONE#2297
- FISETIN#2336
- 480-19-3#2732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 282.291 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 3.462
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 52.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 83.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.