Molecule card · MolClass #155505
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1: 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
- 155505
- InChIKey
- LVRAKYNQYKVPIK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C1)C
- Standard InChI
- InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3
- Stored Murcko scaffold
- O1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2
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.
- 49667922#26278
- 47193453#28049
- CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C#155508
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 44.76 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 458.674 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 8.046
- CDK 2.12 · 2026-11-01
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
- 64.6%
- Applicability domain
- In domain
- Scaffold similarity
- 82.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.7%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
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
- 72.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 77.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
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
- 60.8%
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
- In domain
- Scaffold similarity
- 68.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 92.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.0%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 98.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 86.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
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
- 29.9%
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
- 59.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 81.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.