Molecule card · MolClass #155500
CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C
CC(=O)Oc1ccc2c(c1C(C)C)CCC1C(C)(C)CCCC21C: 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
- 155500
- InChIKey
- ORVBSFQTFRBNRP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C
- Standard InChI
- InChI=1S/C22H32O2/c1-14(2)20-16-8-11-19-21(4,5)12-7-13-22(19,6)17(16)9-10-18(20)24-15(3)23/h9-10,14,19H,7-8,11-13H2,1-6H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCC3CCCCC23
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.
- 20480-67-5#6769
- 2060034#11899
- 2060124#11914
- 2060126#11916
- 3173992#11923
- 2060424#15913
- 3117973#17044
- ZINC03898589#23636
- 47195527#26754
- 26657927#27618
- CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C#155501
- CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C#155503
- CC12CCC(O)CC1CCc1ccccc12#155509
- COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12#155540
- CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C#155703
- CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2#155962
- CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C.O=S(=O)(O)O#155983
- CC(C)c1c(O)ccc2c1CCC1C(C)(CO)CCCC12C#156235
- Cc1ccc2CCC3C(C)(CCCC3(C)c2c1)C(O)=O#156319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 328.489 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 7.799
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 64.4%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 94.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.4%
- Applicability domain
- In domain
- Scaffold similarity
- 82.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 81.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 94.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.8%
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
- 61.5%
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
- In domain
- Scaffold similarity
- 61.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 69.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 53.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 86.7%
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
- In domain
- Scaffold similarity
- 51.9%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 83.8%
- Applicability domain
- In domain
- Scaffold similarity
- 85.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.