Molecule card · MolClass #155587
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1(C)C
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1(C)C: 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
- 155587
- InChIKey
- NZNSOPHQRHNYSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCC2(C(=CC=C3C2CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C1(C)C)C)C
- Standard InChI
- InChI=1S/C32H50O2/c1-20(2)21(3)10-11-22(4)25-13-14-26-24-12-15-28-30(6,7)29(34-23(5)33)17-19-32(28,9)27(24)16-18-31(25,26)8/h10-12,15,20-22,25-27,29H,13-14,16-19H2,1-9H3
- Stored Murcko scaffold
- C=1C=C2C(CCC3CCCC23)C4C1CCCC4
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.
- 1952040#11436
- 2120750#11901
- HMDB00878#24258
- CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C#155586
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 466.739 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 10.733
- 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
active
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 81.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.6%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 74.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 84.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.5%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
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
- 42.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
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
- 39.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
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
- 34.1%
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
- 68.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.