Molecule card · MolClass #14935
1034509
1034509: 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
- 14935
- InChIKey
- PKEPGKZPVDAVKI-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(=O)C3COc1cc(O)c(O)c(C(=O)O)c1C3(O2)
- Standard InChI
- InChI=1S/C14H10O7/c1-5-2-7(15)6-4-20-9-3-8(16)12(17)11(14(18)19)10(9)13(6)21-5/h2-3,16-17H,4H2,1H3,(H,18,19)
- Stored Murcko scaffold
- O1C=C[CH]C2=C1c3ccccc3OC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.24
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
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
- 48.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1034509