Molecule card · MolClass #155655
CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21
CC(=O)Oc1ccc2c(c1OC(C)=O)OCC1(O)Cc3c(cc(OC(C)=O)c(OC(C)=O)c3OC(C)=O)C21: 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
- 155655
- InChIKey
- JXUGSXOSZMZDGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1=CC=C2C(OCC3(O)CC4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C=C4C23)=C1OC(=O)C)C
- Standard InChI
- InChI=1S/C26H24O12/c1-11(27)34-19-7-6-16-21-17-8-20(35-12(2)28)25(38-15(5)31)23(36-13(3)29)18(17)9-26(21,32)10-33-22(16)24(19)37-14(4)30/h6-8,21,32H,9-10H2,1-5H3
- Stored Murcko scaffold
- O1c2ccccc2C3c4ccccc4CC3C1
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
- 6
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 160.96 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 528.463 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 1.098
- CDK 2.12 · 2026-11-01
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
- 89.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.8%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 91.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
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
- 63.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
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
- 63.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 97.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
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
- 43.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.