Molecule card · MolClass #2182
ONONETIN
ONONETIN: 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
- ONONETINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2182
- InChIKey
- XHBZOAYMBBUURD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC(=O)c2ccc(O)cc2(O)
- Standard InChI
- InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Cc2ccccc2
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.
- ANGOLENSIN (R)#2171
- 574-06-1#4784
- 119-53-9#6753
- HMDB04629#24148
- 17388603#51277
- 856372#52431
- 845300#52512
- COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC#152793
- Oc1ccc(c(O)c1)C(=O)Cc1cccc(Cl)c1#152798
- Cc1c(O)ccc(C(=O)Cc2ccccc2)c1O#152801
- CCc1cc(c(O)cc1O)C(=O)Cc1ccc(F)cc1#152802
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(F)cc1#152811
- CCc1cc(c(O)cc1O)C(=O)Cc1ccccc1#152835
- Oc1ccc(C(=O)Cc2ccccc2)c(O)c1O#152847
- Cc1c(O)ccc(c1O)C(=O)Cc1ccc(F)cc1#152867
- Cc1ccccc1CC(=O)c1ccc(O)cc1O#152869
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(Br)cc1#152871
- COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC#152879
- CCOc1ccc(CC(=O)c2ccc(O)cc2O)cc1#152892
- Oc1ccc(c(O)c1)C(=O)Cc1ccccc1F#152896
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.96
- 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
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 91.8%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.7%
- Applicability domain
- In domain
- Scaffold similarity
- 93.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.8%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -3.33215061532746