Molecule card · MolClass #2143
beta-TOXICAROL
beta-TOXICAROL: 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
- beta-TOXICAROLCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2143
- InChIKey
- MTTUVGLGBORPBI-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3OCC1Oc4cc5OC(C)(C)C=Cc5(c(O)c4(C(=O)C1c3(cc2(OC))))
- Standard InChI
- InChI=1S/C23H22O7/c1-23(2)6-5-11-14(30-23)9-17-20(21(11)24)22(25)19-12-7-15(26-3)16(27-4)8-13(12)28-10-18(19)29-17/h5-9,18-19,24H,10H2,1-4H3
- Stored Murcko scaffold
- O1c2cc3OC4COc5ccccc5C4[CH]c3cc2C=CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.663
- 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
- 53.9%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.6%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
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
- 32.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 2.76445998973535