Molecule card · MolClass #7243
518-75-2
518-75-2: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7243
- InChIKey
- CQIUKKVOEOPUDV-UHFFFAOYSA-N
- Canonical SMILES
- CC1OC=C2C(O)=C(C(=O)O)C(=O)C(C)=C2(C1(C))
- Standard InChI
- InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)
- Stored Murcko scaffold
- O1C=c2ccccc2CC1
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.
- 518-75-2#8932
- CC1OC=c2c(=O)c(=C(O)O)c(=O)c(C)c2C1C#152121
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.62
- 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
- 96.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.1%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 64.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.2%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.7%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.3%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.3%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.4%
- Applicability domain
- Undetermined
- Scaffold similarity
- Not recorded
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 518-75-2