Molecule card · MolClass #1971
Flurbiprofen
Flurbiprofen: 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
- FlurbiprofenFlucanozole Synergizer · compound_nameFLURBIPROFENCompound accumulation in C. elegans · compound_name103178857Liver Toxcicity · compound_name
- MolClass ID
- 1971
- InChIKey
- SYTBZMRGLBWNTM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2
- Standard InChI
- InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)-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.
- LOPAC 00392#933
- Diflunisal#1384
- Fenbufen#1573
- Felbinac#1968
- 1-[1,1'-biphenyl]-4-ylpropan-1-one#2084
- 4-acetyl biphenyl#2085
- 321-60-8#2429
- 11097-69-1#2430
- 28652-72-4#2444
- 145142-70-7#2489
- 21711-71-7#2509
- 14078-41-2#2603
- 92-69-3#2659
- 2373-98-0#2804
- 2243-47-2#2815
- 10125-76-5#2855
- 14160-38-4#2938
- 531-85-1#2961
- 3366-61-8#3026
- 314084-63-4#3038
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
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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
- 70.7%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 53.8%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 86.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
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
- 30.4%
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
- In domain
- Scaffold similarity
- 54.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Flurbiprofen
Compound accumulation in C. elegans
Dataset #4 · -6.03409819187234
Liver Toxcicity
Dataset #17 · 103178857
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM110