Molecule card · MolClass #156444
CC1CCC2C(C)C(=O)OC3OC(C)(O)CCC1C23O
CC1CCC2C(C)C(=O)OC3OC(C)(O)CCC1C23O: molecular structure, identifiers, source datasets and 18 saved model results in MolClass.
0 source records · 18 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156444
- InChIKey
- FSCZEJLCYOILJG-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC2OC(O)(C)CCC3C(C)CCC(C1C)C23O
- Standard InChI
- InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)19-13-15(11,18)10(8)6-7-14(3,17)20-13/h8-11,13,17-18H,4-7H2,1-3H3
- Stored Murcko scaffold
- O1[CH]CC2CCCC3CCCOC1C23
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
- 5
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 284.349 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 1.895
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 85.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 53.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
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
- 29.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 74.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
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
- 30.6%
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
- 59.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
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
- 56.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 94.6%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
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
- 61.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.