Molecule card · MolClass #156328
COc1ccc2c(CCC3C(C)(C)C(=O)CCC32C)c1C(C)C
COc1ccc2c(CCC3C(C)(C)C(=O)CCC32C)c1C(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
- 156328
- InChIKey
- FKAHPGYZYOKISC-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC2(C3=CC=C(OC)C(=C3CCC2C1(C)C)C(C)C)C
- Standard InChI
- InChI=1S/C21H30O2/c1-13(2)19-14-7-10-17-20(3,4)18(22)11-12-21(17,5)15(14)8-9-16(19)23-6/h8-9,13,17H,7,10-12H2,1-6H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3C[CH]CCC23
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.
- 2060117#11911
- COc1cccc2c1CCC1CC(=O)CCC21C#155498
- COc1ccc2c(c1)C1(C)CCC(=O)CC1CC2#155499
- Cc1ccc2c(c1)CCC1CC(=O)CCC21C#155538
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 314.462 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 4.815
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 91.6%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
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
- 69.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 69.3%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 94.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 78.8%
- Applicability domain
- In domain
- Scaffold similarity
- 82.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 81.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 53.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 94.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
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
- 89.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 91.8%
- Applicability domain
- In domain
- Scaffold similarity
- 84.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.8%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 85.8%
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
- In domain
- Scaffold similarity
- 61.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.