Molecule card · MolClass #156458
CC(=O)OCC1(C)CCC2(C)CCC3(C)C4=CCc5c(C)c(OC(C)=O)c(OC(C)=O)cc5C4(C)CCC3(C)C2C1
CC(=O)OCC1(C)CCC2(C)CCC3(C)C4=CCc5c(C)c(OC(C)=O)c(OC(C)=O)cc5C4(C)CCC3(C)C2C1: 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
- 156458
- InChIKey
- ZXEGQIHTADSPAP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC=1C=C2C(=C(C1OC(=O)C)C)CC=C3C2(C)CCC4(C)C5CC(C)(COC(=O)C)CCC5(C)CCC34C)C
- Standard InChI
- InChI=1S/C35H48O6/c1-21-25-10-11-28-33(7,26(25)18-27(40-23(3)37)30(21)41-24(4)38)15-17-35(9)29-19-31(5,20-39-22(2)36)12-13-32(29,6)14-16-34(28,35)8/h11,18,29H,10,12-17,19-20H2,1-9H3
- Stored Murcko scaffold
- c1ccc2c(c1)CC=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 78.9 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 564.753 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 9.89
- 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
- 82.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 70.9%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 62.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 81.2%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
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
- 59.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
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
- 69.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 99.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
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
- 63.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
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
- 43.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.