Molecule card · MolClass #156033
OCC1OC(Oc2c(O)cc(O)c3C(=O)C(O)=C(Oc23)c2ccc(O)c(O)c2)C(O)C(O)C1O
OCC1OC(Oc2c(O)cc(O)c3C(=O)C(O)=C(Oc23)c2ccc(O)c(O)c2)C(O)C(O)C1O: 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
- 156033
- InChIKey
- SJRXVLUZMMDCNG-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(O)=C(OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C(O)C12)C=4C=CC(O)=C(O)C4
- Standard InChI
- InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2
- Stored Murcko scaffold
- O1C(=C[CH]c2cccc(OC3OCCCC3)c12)c4ccccc4
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
- 11
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 4
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 226.83 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 480.377 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 0.805
- 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
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
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
- 59.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
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
- In domain
- Scaffold similarity
- 50.0%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
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
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.