Molecule card · MolClass #151918
CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.OS(O)(=O)=O
CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13…: 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
- 151918
- InChIKey
- OSAVSKIZUCPUJG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(O)C)C5(O)CC42OC13O)C(=CC)C.O=S(=O)(O)O
- Standard InChI
- InChI=1S/C32H49NO9.H2O4S/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36;1-5(2,3)4/h6,17,19-24,34,36-40H,7-16H2,1-5H3;(H2,1,2,3,4)
- Stored Murcko scaffold
- O1C2CCCC3C2CCC4C5CCC6CC7N(CCCC7)CC6C5CC134
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
- 14
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 243.13 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 689.814 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 0.399
- CDK 2.12 · 2026-10-30
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
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 62.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 88.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
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
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
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
- 57.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
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
- In domain
- Scaffold similarity
- 55.5%
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
- 34.7%
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
- 30.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 74.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
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
- 55.5%
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
- 69.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.