Molecule card · MolClass #151941
[Na+].[O-]C(=O)C(C)C(OC)C(C)C1OC2(CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(O)(CC)C(C)CC2C)CC(O)C1C
[Na+].[O-]C(=O)C(C)C(OC)C(C)C1OC2(CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(O)(CC…: 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
- 151941
- InChIKey
- GYPNBQUSNIBSGD-UHFFFAOYSA-M
- Canonical SMILES
- [Na+].O=C([O-])C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CC)C(C)CC5C)CC(O)C1C
- Standard InChI
- InChI=1S/C37H64O10.Na/c1-11-35(32-21(4)18-27(43-32)29-20(3)17-22(5)37(41,12-2)46-29)14-13-28(44-35)34(9)15-16-36(47-34)19-26(38)23(6)31(45-36)24(7)30(42-10)25(8)33(39)40;/h20-32,38,41H,11-19H2,1-10H3,(H,39,40);/q;+1/p-1
- Stored Murcko scaffold
- O1CCCCC1C2OC(CC2)C3OC(CC3)C4OC5(OCCCC5)CC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 10
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 135.97 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 690.881 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 4.377
- CDK 2.12 · 2026-10-30
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
active
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 83.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 86.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.4%
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
- 79.8%
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
- 53.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 90.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 69.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 98.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 92.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 19.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 81.6%
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
- 28.4%
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
- 58.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 82.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.