Molecule card · MolClass #156419
CC1CC(O)CC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C
CC1CC(O)CC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(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
- 156419
- InChIKey
- OFNSUWBAQRCHAV-UHFFFAOYSA-N
- Canonical SMILES
- OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C
- Standard InChI
- InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3
- Stored Murcko scaffold
- O1C2CCCCC12C=CC=CC=CC=CC=CC=CC=CC=CC=CC3=CCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 10
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 52.99 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 584.872 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 9.764
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 52.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 84.3%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 51.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 54.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 54.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
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
- 31.0%
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
- 53.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 59.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.7%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.