Molecule card · MolClass #154789
CCOC(=O)COc1ccc2C(=O)CC(C)(C)Oc2c1
CCOC(=O)COc1ccc2C(=O)CC(C)(C)Oc2c1: 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
- 154789
- InChIKey
- ZJIDRLNCCWGBFS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC)COC1=CC=C2C(OC(C)(C)CC2=O)=C1
- Standard InChI
- InChI=1S/C15H18O5/c1-4-18-14(17)9-19-10-5-6-11-12(16)8-15(2,3)20-13(11)7-10/h5-7H,4,8-9H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]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.
- 22412105#26781
- 4259457#29927
- 87334176#30131
- 26659153#32534
- 7972929#37934
- 7978006#41012
- 7974877#42204
- KM 07079#81079
- Cc1ccc2OC(O)(CC(=O)c2c1)C(F)(F)C(F)F#152344
- CC1(C)CC(=O)c2c(O)cc(O)cc2O1#152973
- CC(=O)C1COc2ccc(C)cc2C1=O#154324
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 278.301 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 2.352
- CDK 2.12 · 2026-10-31
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
- 62.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 90.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 58.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 53.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 85.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 64.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
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
- 65.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 87.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.3%
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
- 44.0%
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
- 73.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.