Molecule card · MolClass #154058
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(c2O)C(=O)C=Cc2ccccc2)c1O
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(c2O)C(=O)C=Cc2ccccc2)c1O: 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
- 154058
- InChIKey
- DEZFNHCVIZBHBI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=CC=1C=CC=CC1)C2=C(O)C(=C(O)C=3C=CC(OC32)(C)C)CC=4C(O)=C(C(=O)C)C(O)=C(C4O)C
- Standard InChI
- InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
- Stored Murcko scaffold
- O1c2c([CH]C=Cc3ccccc3)cc(cc2C=CC1)Cc4ccccc4
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.
- LOPAC 01188#973
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 144.52 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 516.54 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 5.804
- CDK 2.12 · 2026-10-31
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
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 51.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 52.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
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
- 42.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 94.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 69.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
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
- 33.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.