Molecule card · MolClass #2214
DIBENZOTHIOPHENE
DIBENZOTHIOPHENE: 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
- DIBENZOTHIOPHENECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2214
- InChIKey
- IYYZUPMFVPLQIF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)c2ccccc2s3
- Standard InChI
- InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
- Stored Murcko scaffold
- s1c2ccccc2c3ccccc13
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.
- 94764-55-3#8307
- 6639-36-7#8404
- OC(=O)c1ccc2c(c1)c1cc(ccc1S2(=O)=O)C(O)=O#150900
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 28.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.135
- 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
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 67.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 51.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 62.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
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
- 24.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 0.290031052098494
BetaCell Transdifferentiation
Dataset #11 · 1024