Molecule card · MolClass #156443
CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O
CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O: molecular structure, identifiers, source datasets and 14 saved model results in MolClass.
0 source records · 14 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156443
- InChIKey
- YMUOZXZDDBRJEP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(C)C2C1=C(C)CC(O)C3C2OC(=O)C3C
- Standard InChI
- InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3
- Stored Murcko scaffold
- O1[CH]CC2CCC=C3[CH]C=CC3C12
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.
- Austricine#1373
- Leucomisine#1911
- LEUCODIN#2158
- CC1C2CCC(C)=C3C(C2OC1=O)C(C)=CC3=O#155087
- O.CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O#155183
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 262.302 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- -0.11
- CDK 2.12 · 2026-11-03
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 89.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 84.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
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
- 75.4%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 91.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.