Molecule card · MolClass #156184
[Na+].[O-]C(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(O)CC(OC(=O)C(C)CC)C12
[Na+].[O-]C(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(O)CC(OC(=O)C(C)CC)C12: 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
- 156184
- InChIKey
- VWBQYTRBTXKKOG-UHFFFAOYSA-M
- Canonical SMILES
- [Na+].O=C([O-])CC(O)CC(O)CCC1C(C=CC2=CC(O)CC(OC(=O)C(C)CC)C21)C
- Standard InChI
- InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1
- Stored Murcko scaffold
- C1=CCCC2C1=CCCC2
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.
- Pravastatin#9200
- HMDB05022#24237
- 104234199#25249
- AZM21#92094
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 11
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 127.12 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 446.51 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 1.794
- 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
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 83.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.2%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 68.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 88.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.6%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
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
- 69.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
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
- 48.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
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
- 70.7%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 81.5%
- 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
- 65.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.