Molecule card · MolClass #1505
Sulfadiazine
Sulfadiazine: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SulfadiazineFlucanozole Synergizer · compound_nameSULFADIAZINECompound accumulation in C. elegans · compound_nameSulfadiazineBlood Brain Barrier · compound_name103165644Liver Toxcicity · compound_name
- MolClass ID
- 1505
- InChIKey
- SEEPANYCNGTZFQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2
- Standard InChI
- InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
- Stored Murcko scaffold
- n1cccnc1NSc2ccccc2
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.
- Sulfamerazine#1288
- Sulfameter#1837
- SULFAMETHAZINE#2326
- 1689943#18401
- 856691#33044
- CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1#154544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 106.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.333
- 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
- In domain
- Scaffold similarity
- 51.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 72.4%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Sulfadiazine
Compound accumulation in C. elegans
Dataset #4 · -15.9709204249141
Blood Brain Barrier
Dataset #7 · Sulfadiazine
Liver Toxcicity
Dataset #17 · 103165644