Molecule card · MolClass #156049
OCC1OC(OC2OC=CC3(O)C(O)CC(OC(=O)C=Cc4ccccc4)C23)C(O)C(O)C1O
OCC1OC(OC2OC=CC3(O)C(O)CC(OC(=O)C=Cc4ccccc4)C23)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
- 156049
- InChIKey
- MIJZLCBQIPIUJI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C=CC=4C=CC=CC4
- Standard InChI
- InChI=1S/C23H28O11/c24-11-14-18(27)19(28)20(29)22(33-14)34-21-17-13(10-15(25)23(17,30)8-9-31-21)32-16(26)7-6-12-4-2-1-3-5-12/h1-9,13-15,17-22,24-25,27-30H,10-11H2
- Stored Murcko scaffold
- O1C=CC2CCC(O[CH]C=Cc3ccccc3)C2C1OC4OCCCC4
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
- 11
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 175.37 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 480.463 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 0.231
- 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
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.5%
- Applicability domain
- In domain
- Scaffold similarity
- 67.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
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
- 36.0%
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
- Outside domain
- Scaffold similarity
- 36.8%
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
- 32.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
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
- 43.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
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
- 34.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.