Molecule card · MolClass #156260
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(c(O)c1)C(=O)Oc1cc(C)c(C(O)=O)c(O)c1
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(c(O)c1)C(=O)Oc1cc(C)c(C(O)=O)c(O)c1: 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
- 156260
- InChIKey
- ATQPZSQVWCPVGV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1=C(O)C=C(OC(=O)C2=C(O)C=C(OC(=O)C=3C(O)=CC(O)=CC3C)C=C2C)C=C1C
- Standard InChI
- InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
- Stored Murcko scaffold
- O([CH]c1ccc(O[CH]c2ccccc2)cc1)c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 170.82 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 468.411 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 5.615
- 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
- In domain
- Scaffold similarity
- 74.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 85.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 59.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 84.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 68.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 87.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.2%
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
- In domain
- Scaffold similarity
- 55.0%
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
- 57.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.3%
- Applicability domain
- In domain
- Scaffold similarity
- 77.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 60.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.