Molecule card · MolClass #151939
CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1
CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)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
- 151939
- InChIKey
- IOTBHDLEPFTSHN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CC2C(C)(C)C(O)CC(O)C2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C
- Standard InChI
- InChI=1S/C28H38O8/c1-14(29)34-20-11-17-24(2,3)18(30)12-19(31)26(17,5)16-7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,36-22)27(16,20)6/h8,10,13,16-22,30-31H,7,9,11-12H2,1-6H3
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH]C3OC34C2CCC5C6CCCCC6CCC54
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.
- 2060029#11896
- 2060291#11931
- 3650167#12276
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1#151901
- CC(=O)OC1CC2(C)C(c3ccoc3)OC(=O)C3OC32C2(C)C(OC(C)=O)CC3C(C)(C)C(OC(C)=O)CC(OC(C)=O)C3(C)C12#155461
- CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C#155467
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155468
- CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155491
- CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C#155520
- CC1(C)C(O)CC(O)C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321#155532
- CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1#156232
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 118.73 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 502.598 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 3.024
- CDK 2.12 · 2026-10-30
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
- 87.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 70.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
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
- 57.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
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
- 25.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
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
- 89.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
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
- 35.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.