Molecule card · MolClass #1654
Sulfisoxazole
Sulfisoxazole: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SulfisoxazoleFlucanozole Synergizer · compound_nameSULFISOXAZOLECompound accumulation in C. elegans · compound_nameSulfafurazoleBlood Brain Barrier · compound_name
- MolClass ID
- 1654
- InChIKey
- NHUHCSRWZMLRLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2noc(NS(=O)(=O)c1ccc(N)cc1)c2(C)
- Standard InChI
- InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
- Stored Murcko scaffold
- n1oc(cc1)NSc2ccccc2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.474
- 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
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 72.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 66.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Sulfisoxazole
Compound accumulation in C. elegans
Dataset #4 · -16.7062314748217
Toxicity Benchmark
Dataset #5 · 127-69-5
Ames Categorization
Dataset #6 · 127-69-5
Blood Brain Barrier
Dataset #7 · Sulfafurazole
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM14