Molecule card · MolClass #155304
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=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
- 155304
- InChIKey
- MECHNRXZTMCUDQ-UHFFFAOYSA-N
- Canonical SMILES
- OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1
- Standard InChI
- InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
- Stored Murcko scaffold
- C(C=C1CCCC2CCCC12)=C3[CH]CCCC3
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.
- Cholecalciferol#1530
- Calciferol#1697
- 57333-96-7#3116
- 67-97-0#4910
- 57333-96-7#8472
- 100#11797
- HMDB06228#24316
- 103248073#25350
- 103207422#25378
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 5
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 396.649 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 9.88
- 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
active
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 85.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 85.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 87.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
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
- 38.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 77.3%
- Applicability domain
- In domain
- Scaffold similarity
- 68.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 77.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
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
- 41.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 75.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 77.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
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
- 65.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 68.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.