Molecule card · MolClass #153685
Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC: 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
- 153685
- InChIKey
- CDKGGOUDHGSFAF-UHFFFAOYSA-N
- Canonical SMILES
- Cl.Cl.Cl.Cl.O(C=1C=CC=CC1CNCCCCCCNCCCCCCCCNCCCCCCNCC=2C=CC=CC2OC)C
- Standard InChI
- InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H
- Stored Murcko scaffold
- c1ccc(cc1)CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2
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.
- LOPAC 00206#790
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 29
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 66.58 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 728.748 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 9.398
- CDK 2.12 · 2026-10-31
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
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 86.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 58.4%
- Applicability domain
- In domain
- Scaffold similarity
- 64.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 86.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 88.2%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 86.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 71.2%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
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
- 76.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 50.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 51.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 97.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 74.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.