Molecule card · MolClass #156233
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1
CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1: 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
- 156233
- InChIKey
- KHARQKXCINHICJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(C2=COC=C2)C3(C(=C1)C4(C)C(OC(=O)C)CC5C(C)(C)CCCC5(C)C4CC3)C
- Standard InChI
- InChI=1S/C28H38O5/c1-17(29)32-22-14-20-25(2,3)10-7-11-26(20,4)19-8-12-27(5)21(28(19,22)6)15-23(30)33-24(27)18-9-13-31-16-18/h9,13,15-16,19-20,22,24H,7-8,10-12,14H2,1-6H3
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH]C=C3C2CCC4C3CCC5CCCCC54
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.
- 3alpha-ACETOXYDIHYDRODEOXYGEDUNIN#2298
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1#151908
- CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)c1cocc1#151922
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C#155489
- CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1#155638
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 65.74 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 454.599 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 6.37
- CDK 2.12 · 2026-11-02
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
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 56.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
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
- 77.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 68.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
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
- 98.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
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
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 57.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.