Molecule card · MolClass #155992
COc1cc(C2c3cc4c(cc3C(OC(C)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC
COc1cc(C2c3cc4c(cc3C(OC(C)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC: 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
- 155992
- InChIKey
- SASVNKPCTLROPQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1C2=CC=3OCOC3C=C2C(C4=CC(OC)=C(OC)C(OC)=C4)C5C(=O)OCC15)C
- Standard InChI
- InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3
- Stored Murcko scaffold
- O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4CC2C1
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
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 6
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 98.75 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 456.443 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 2.377
- 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
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 60.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.9%
- Applicability domain
- In domain
- Scaffold similarity
- 62.5%
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
- 55.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 80.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 84.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
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
- 59.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.