Molecule card · MolClass #156217
COC1C(OC(=O)C(C)C)C2(C)C(OC(=O)C(C2C23OC4(C)OC56CC(C)(C(CC(=O)OC)C5(C)C12O4)C(OC(C)=O)C6(OC)C3OC)=C(O)C(C)C)c1cocc1
COC1C(OC(=O)C(C)C)C2(C)C(OC(=O)C(C2C23OC4(C)OC56CC(C)(C(CC(=O)OC)C5(C)C12O4)C…: 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
- 156217
- InChIKey
- DJVRMZGFFCPRHO-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(C2=COC=C2)C3(C)C(OC(=O)C(C)C)C(OC)C45OC6(OC5(C(OC)C7(OC)C(OC(=O)C)C8(C)CC7(O6)C4(C)C8CC(=O)OC)C3C1=C(O)C(C)C)C
- Standard InChI
- InChI=1S/C42H56O16/c1-19(2)26(45)25-27-36(7,28(54-32(25)47)22-14-15-52-17-22)29(55-31(46)20(3)4)30(49-11)42-37(8)23(16-24(44)48-10)35(6)18-39(37)41(51-13,33(35)53-21(5)43)34(50-12)40(27,42)57-38(9,56-39)58-42/h14-15,17,19-20,23,27-30,33-34,45H,16,18H2,1-13H3
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH][CH]C3C2CCC45OC6OC78CC(CC7CC34O6)CC85
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.
- 2060128#17447
- COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C#155463
- CC(C)C(O)=C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O#155487
- COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(OC)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(=O)C(C)C)C(OC)C6(O5)C13C)C(OC)C4(OC)C2OC(C)=O#155541
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 13
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 193.95 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 816.886 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.073
- 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.
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
- 26.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 88.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 90.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 52.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 50.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
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
- 37.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 80.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
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
- 56.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 87.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.