Molecule card · MolClass #17063
2069258
2069258: 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
- MolClass ID
- 17063
- InChIKey
- WDHLJEOPUWGKKG-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C1COc2cc(O)ccc2(C1(=O)))c(OC)c3(O)
- Standard InChI
- InChI=1S/C17H14O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3
- Stored Murcko scaffold
- O1C=C([CH]c2ccccc12)c3ccccc3
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 00426#363
- LOPAC 00433#467
- BIOCHANIN A#2081
- .#2108
- RETUSIN DIMETHYL ETHER#2120
- ISOTECTORIGENIN TRIMETHYL ETHER#2130
- ISOTECTORIGENIN, 7-METHYL ETHER#2185
- .#2194
- 2'-METHOXYFORMONETIN#2195
- GENISTEIN, 8-METHYL#2196
- .#2315
- 7-HYDROXY-2'-METHOXYISOFLAVONE#2316
- 35212-22-7#5966
- 3643-2291#24684
- 103436993#25269
- 24841445#30884
- 7971695#31295
- 49642773#34424
- 7972588#44655
- 17511854#47006
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.39
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.6%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.7%
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
- 30.3%
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
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2069258