Molecule card · MolClass #155044
CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CCl
CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CCl: 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
- 155044
- InChIKey
- MUQNGPZZQDCDFT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C2CCC3C4CC5OC(OC5(C(=O)CCl)C4(C)CC(O)C3(F)C2(C)CC1)(C)C
- Standard InChI
- InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3
- Stored Murcko scaffold
- O1COC2C1CC3C2CCC4C5C(=C[CH]CC5)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 2
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 454.96 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 2.03
- 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
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 56.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 68.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.5%
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
- 79.9%
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
- 55.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 72.7%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
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
- 33.0%
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
- 59.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 90.5%
- Applicability domain
- In domain
- Scaffold similarity
- 79.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.