Molecule card · MolClass #151932
CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O
CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O: 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
- 151932
- InChIKey
- LUJVUUWNAPIQQI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC2(C(=C1)CCC3C2CCC4(C(=O)CCC34)C)C
- Standard InChI
- InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3
- Stored Murcko scaffold
- [CH]1C=CC2C(=C1)CCC3C2CCC4[CH]CCC43
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.
- ANDROSTA-1,4-DIEN-3,17-DIONE#2328
- 96301-34-7#7354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 0
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 284.393 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 3.496
- 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
- 88.2%
- Applicability domain
- In domain
- Scaffold similarity
- 91.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.6%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 88.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 83.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 89.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 92.4%
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
- In domain
- Scaffold similarity
- 56.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 52.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 88.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.