Molecule card · MolClass #1518
Sulfamethoxazole
Sulfamethoxazole: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SulfamethoxazoleFlucanozole Synergizer · compound_nameSulfamethoxazoleBlood Brain Barrier · compound_name103165751Liver Toxcicity · compound_name
- MolClass ID
- 1518
- InChIKey
- JLKIGFTWXXRPMT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NS(=O)(=O)c2ccc(N)cc2
- Standard InChI
- InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
- Stored Murcko scaffold
- n1occc1NSc2ccccc2
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
- 253.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.181
- 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
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 72.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 69.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
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
- 35.3%
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
- 23.4%
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
- 35.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Sulfamethoxazole
Toxicity Benchmark
Dataset #5 · 723-46-6
Blood Brain Barrier
Dataset #7 · Sulfamethoxazole
Liver Toxcicity
Dataset #17 · 103165751
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM48