Molecule card · MolClass #1684
Bisacodyl
Bisacodyl: 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
- BisacodylFlucanozole Synergizer · compound_name
- MolClass ID
- 1684
- InChIKey
- KHOITXIGCFIULA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccc(cc1)C(c2ccc(cc2)OC(C)=O)c3ccccn3
- Standard InChI
- InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
- Stored Murcko scaffold
- n1ccccc1C(c2ccccc2)c3ccccc3
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.
- 124976358#25107
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.851
- 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
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 80.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Bisacodyl
Toxicity Benchmark
Dataset #5 · 603-50-9