Molecule card · MolClass #2170
XANTHYLETIN
XANTHYLETIN: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- XANTHYLETINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2170
- InChIKey
- QOTBQNVNUBKJMS-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(C=Cc2cc3C=CC(=O)Oc3(cc2(O1)))
- Standard InChI
- InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3C=CCOc3cc12
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.615
- 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
- 77.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- 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
- 66.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 79.8%
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
- 40.6%
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
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -6.82921243226106
Auto-fluorescence Prediction
Dataset #13 · 2060122