Molecule card · MolClass #155965
CC1CC(Cl)CCC1C(=O)OC(C)(C)C
CC1CC(Cl)CCC1C(=O)OC(C)(C)C: 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
- 155965
- InChIKey
- APMORJJNVZMVQK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C)(C)C)C1CCC(Cl)CC1C
- Standard InChI
- InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
- Stored Murcko scaffold
- C1CCCCC1
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 00333#80
- LOPAC 00590#524
- LOPAC 01081#756
- Tranexamic acid#1528
- Quinic acid#2020
- NOCAS_M498#2566
- 1551-44-6#2583
- 98-94-2#2828
- 77-95-2#3420
- 15356-70-4#3973
- 86334-96-5#4053
- 13909-09-6#4240
- NOCAS_M550#4477
- NOCAS_M537#4703
- 3385-21-5#4728
- 86334-95-4#4884
- 112653-29-9#4972
- 80-47-7#5421
- 3173-53-3#5448
- 108-93-0#5473
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 232.747 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.61
- CDK 2.12 · 2026-11-02
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
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 63.8%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 61.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.8%
- Applicability domain
- In domain
- Scaffold similarity
- 91.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 79.9%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 91.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 75.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 91.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
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
- 83.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 89.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.