Molecule card · MolClass #156467
OCl(=O)(=O)=O.O=C1CCCC2C3CC(CN21)C1CCCCN1C3
OCl(=O)(=O)=O.O=C1CCCC2C3CC(CN21)C1CCCCN1C3: molecular structure, identifiers, source datasets and 17 saved model results in MolClass.
0 source records · 17 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156467
- InChIKey
- DVZQTPMQQXAHSQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N2CC3CC(CN4CCCCC43)C2CCC1.O=Cl(=O)(=O)O
- Standard InChI
- InChI=1S/C15H24N2O.ClHO4/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;2-1(3,4)5/h11-14H,1-10H2;(H,2,3,4,5)
- Stored Murcko scaffold
- [CH]1N2CC3CC(CN4CCCCC43)C2CCC1
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
- 7
- CDK 2.12 · 2026-11-03
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-03
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-03
- Topological polar surface area
- 94.99 Ų
- CDK 2.12 · 2026-11-03
- Molecular weight
- 348.823 g/mol
- CDK 2.12 · 2026-11-03
- XLogP
- 0.696
- 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.
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 86.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.2%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 93.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
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
- 63.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 52.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 50.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 82.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.