Molecule card · MolClass #156454
CCN1CC2(C)CCC(OC)C34C2C(O)C2(OCOC52CC(OC)C2CC3(O)C5C2O)C14
CCN1CC2(C)CCC(OC)C34C2C(O)C2(OCOC52CC(OC)C2CC3(O)C5C2O)C14: 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
- 156454
- InChIKey
- IHIZUKZPJAEJDO-UHFFFAOYSA-N
- Canonical SMILES
- OC1C2CC3(O)C1C4(OCOC54C(O)C6C7(C)CN(CC)C5C63C(OC)CC7)CC2OC
- Standard InChI
- InChI=1S/C24H37NO7/c1-5-25-10-20(2)7-6-14(30-4)23-17(20)18(27)24(19(23)25)22(31-11-32-24)9-13(29-3)12-8-21(23,28)16(22)15(12)26/h12-19,26-28H,5-11H2,1-4H3
- Stored Murcko scaffold
- O1COC23CC4C5CNC2C4(CCC5)C6CC7CCC13C6C7
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
- 8
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 100.85 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 451.554 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- -0.497
- CDK 2.12 · 2026-11-03
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
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 88.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 56.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 74.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 92.4%
- 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
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.