Molecule card · MolClass #156449
COc1ccc(C(=O)CC(O)=O)c2OC(C)(C)C=Cc12
COc1ccc(C(=O)CC(O)=O)c2OC(C)(C)C=Cc12: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156449
- InChIKey
- XUXBOSSCMLZGTA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C
- Standard InChI
- InChI=1S/C15H16O5/c1-15(2)7-6-10-12(19-3)5-4-9(14(10)20-15)11(16)8-13(17)18/h4-7H,8H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- O1c2ccccc2C=CC1
Registry normalization: IMPORTED_CDK_2_12. 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.
- EUPATORIOCHROMENE#2177
- 14741674#46655
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 4
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 276.285 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 2.436
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 67.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 88.7%
- Applicability domain
- In domain
- Scaffold similarity
- 86.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 50.8%
- Applicability domain
- In domain
- Scaffold similarity
- 71.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.2%
- Applicability domain
- In domain
- Scaffold similarity
- 77.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 73.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 79.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
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
- In domain
- Scaffold similarity
- 50.8%
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
- In domain
- Scaffold similarity
- 56.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.