Molecule card · MolClass #151989
CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C=CC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1
CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C=CC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1: 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
- 151989
- InChIKey
- GODATXYKWYGJRN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(C2=COC=C2)C3(C(=C1)C4(C)C(OC(=O)C)CC5C(C=CC(OC(=O)C)C5(C)C)(C)C4CC3)C
- Standard InChI
- InChI=1S/C30H38O7/c1-17(31)35-23-9-12-28(5)20-8-11-29(6)22(15-25(33)37-26(29)19-10-13-34-16-19)30(20,7)24(36-18(2)32)14-21(28)27(23,3)4/h9-10,12-13,15-16,20-21,23-24,26H,8,11,14H2,1-7H3
- Stored Murcko scaffold
- o1ccc(c1)C2O[CH]C=C3C2CCC4C5C=CCCC5CCC34
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
- 6
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 92.04 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 510.62 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 4.366
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 72.0%
- 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
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
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
- 97.5%
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
- 29.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 92.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
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
- 76.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.