Molecule card · MolClass #155691
CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(OC(C)=O)c2C=C1)C(=O)C5(CC=C(C)C(O)=O)OC6(C)C
CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(OC(C)=O)c2C=C1)C(=O)C5(CC…: 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
- 155691
- InChIKey
- REDMIYQFNIRTDF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(OC(=O)C)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C
- Standard InChI
- InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38)26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)
- Stored Murcko scaffold
- O1c2cc3OC45C([CH]c3cc2C=CC1)=CC6[CH]C5OCC4C6
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.
- 2060252#16788
- CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O#155557
- COC(=O)C(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(OC)c6c(c(CC=C(C)C)c5OC431)OC(C)(CCC=C(C)C)C=C6)C2=O#156214
- CC(C)=CCCC1(C)Oc2c(CC=C(C)C)c3OC45C6CC(C=C4C(=O)c3c(O)c2C=C1)C(=O)C5(CC=C(C)C(N)=O)OC6(C)C#156282
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 125.43 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 670.789 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 5.514
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 91.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 52.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 80.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
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
- 38.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 58.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.