Molecule card · MolClass #2087
GENKWANIN
GENKWANIN: 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
- GENKWANINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2087
- InChIKey
- JPMYFOBNRRGFNO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(O)c2C(=O)C=C(Oc2(c1))c3ccc(O)cc3
- Standard InChI
- InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
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 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
- 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
- 23077-88-5#2854
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.735
- 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
- 68.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- 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
- 81.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.9%
- 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
- 51.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.0%
- 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
- 68.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.0%
- 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
Accumulates
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
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.
Compound accumulation in C. elegans
Dataset #4 · 11.319523417222