Molecule card · MolClass #156338
OC(=O)CCCCCCCCCCCCC1CCC=C1
OC(=O)CCCCCCCCCCCCC1CCC=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
- 156338
- InChIKey
- XMVQWNRDPAAMJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCCCCCCCCCCCC1C=CCC1
- Standard InChI
- InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)
- Stored Murcko scaffold
- C1=CCCC1
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.
- 89854525#30273
- CCOC(=O)CCCCCCCCCCCCC1CCC=C1#151912
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 13
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 280.446 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 7.787
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 85.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 86.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 99.4%
- Applicability domain
- In domain
- Scaffold similarity
- 83.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
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
- 57.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.