Molecule card · MolClass #1644
Benzbromarone
Benzbromarone: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BenzbromaroneFlucanozole Synergizer · compound_name103513016Liver Toxcicity · compound_name855676Mitochondrial Fusion · compound_name
- MolClass ID
- 1644
- InChIKey
- WHQCHUCQKNIQEC-UHFFFAOYSA-N
- Canonical SMILES
- CCc3oc1ccccc1c3(C(=O)c2cc(c(O)c(c2)Br)Br)
- Standard InChI
- InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
- Stored Murcko scaffold
- o1cc([CH]c2ccccc2)c3ccccc13
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.
- LOPAC 00166#214
- 663373#10886
- 1952026#11468
- 1361563#12877
- 124968897#25079
- 103534066#25237
- 863762#30905
- 47195331#32586
- 863447#39904
- 7974765#51990
- Prestw-409#78037
- CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.083 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.216
- 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
active
- Model confidence
- 83.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 61.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
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
- 23.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 93.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Benzbromarone
Liver Toxcicity
Dataset #17 · 103513016
Mitochondrial Fusion
Dataset #19 · 855676