Molecule card · MolClass #1324
Dicumarol
Dicumarol: 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
- DicumarolFlucanozole Synergizer · compound_name103532383Liver Toxcicity · compound_name
- MolClass ID
- 1324
- InChIKey
- DOBMPNYZJYQDGZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Oc4ccccc4(C(O)=C3(CC=1C(=O)Oc2ccccc2(C=1(O))))
- Standard InChI
- InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)CC=3[CH]Oc4ccccc4C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.029
- 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
- 61.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 85.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.7%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
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
- 58.6%
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
- 39.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Dicumarol
Liver Toxcicity
Dataset #17 · 103532383