Molecule card · MolClass #1356
Suprofen
Suprofen: 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
- SuprofenFlucanozole Synergizer · compound_name103249604Liver Toxcicity · compound_name
- MolClass ID
- 1356
- InChIKey
- MDKGKXOCJGEUJW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2
- Standard InChI
- InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
- Stored Murcko scaffold
- s1cccc1[CH]c2ccccc2
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.
- Tiaprofenic acid#1706
- SUPROFEN METHYL ESTER#2296
- 40180-04-9#2667
- 24822218#46155
- 24805557#46214
- 14742293#47912
- 14730265#48485
- 24822137#48531
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.279
- 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
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 73.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 50.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
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
- 44.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Suprofen
Liver Toxcicity
Dataset #17 · 103249604
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM174