Molecule card · MolClass #155558
COc1c2C=CC(C)(C)Oc2ccc1C1=COc2cc3OC(C)(C)C(O)Cc3cc2C1=O
COc1c2C=CC(C)(C)Oc2ccc1C1=COc2cc3OC(C)(C)C(O)Cc3cc2C1=O: 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
- 155558
- InChIKey
- KJTDZAHLWHEULN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C
- Standard InChI
- InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3
- Stored Murcko scaffold
- O1C=C([CH]c2cc3c(OCCC3)cc12)c4ccc5OCC=Cc5c4
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
- 2
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 74.22 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 434.482 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 4.259
- 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
- 80.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 71.2%
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
- 28.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
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
- 47.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 91.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
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
- 64.6%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.