Molecule card · MolClass #156251
CC1=CCC2C3(C)C(O)C(O)CC(C)(C)C3CC3OC(=O)C=C1C32C
CC1=CCC2C3(C)C(O)C(O)CC(C)(C)C3CC3OC(=O)C=C1C32C: 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
- 156251
- InChIKey
- CPBRPGCWCFQZEJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC2CC3C(C)(C)CC(O)C(O)C3(C)C4CC=C(C(=C1)C24C)C
- Standard InChI
- InChI=1S/C21H30O4/c1-11-6-7-14-20(4)12(11)8-17(23)25-16(20)9-15-19(2,3)10-13(22)18(24)21(14,15)5/h6,8,13-16,18,22,24H,7,9-10H2,1-5H3
- Stored Murcko scaffold
- O1[CH]C=C2C=CCC3C2C1CC4CCCCC43
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 346.461 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.616
- 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
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 55.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
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
- 67.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
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
- 58.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
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
- 61.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
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
- 38.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 62.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.