Molecule card · MolClass #152844
COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1ccc(NC(C)=O)cc1
COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1ccc(NC(C)=O)cc1: 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
- 152844
- InChIKey
- ANXRORRCENSHMN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=CC1=CC=C(OC)C(=C1)COC2=CC=C(C=C2)NC(=O)C)C=3C=CC=CC3O
- Standard InChI
- InChI=1S/C25H23NO5/c1-17(27)26-20-9-11-21(12-10-20)31-16-19-15-18(8-14-25(19)30-2)7-13-24(29)22-5-3-4-6-23(22)28/h3-15,28H,16H2,1-2H3,(H,26,27)
- Stored Murcko scaffold
- O(c1ccccc1)Cc2cccc(C=C[CH]c3ccccc3)c2
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 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 9
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 84.86 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 417.455 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 4.665
- CDK 2.12 · 2026-10-30
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
- In domain
- Scaffold similarity
- 58.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 93.8%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 56.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
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
- 54.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 54.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
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
- 36.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.