Molecule card · MolClass #2068
2-METHOXYXANTHONE
2-METHOXYXANTHONE: 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-METHOXYXANTHONECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2068
- InChIKey
- DVZCOQQFPCMIPO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2Oc3ccccc3(C(=O)c2(c1))
- Standard InChI
- InChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]c3ccccc13
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.
- 2-HYDROXYXANTHONE#2118
- 21811-73-4#2501
- 3722-54-1#2858
- 491-64-5#2873
- 2798-25-6#3042
- 5557-27-7#3319
- 13379-35-6#4182
- 437-50-3#4186
- 529-49-7#6732
- 2980-32-7#7117
- 112022-08-9#7124
- 5381614#9884
- 1915319#12739
- 49826105#27634
- 26657876#30337
- 17504672#36818
- 24792189#46136
- Oc1ccc2Oc3ccc(O)cc3C(=O)c2c1#152735
- CCOC(=O)c1ccc2Oc3ccc(O)cc3C(=O)c2c1#154325
- O=C1c2ccccc2Oc2ccccc12#155583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.95
- 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
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 84.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 96.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
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
- 55.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 6.76190760444739