Molecule card · MolClass #156431
OCl(=O)(=O)=O.O=C1C=CC=C2C3CC(CN12)C1CCCCN1C3
OCl(=O)(=O)=O.O=C1C=CC=C2C3CC(CN12)C1CCCCN1C3: 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
- 156431
- InChIKey
- XQHKPYBRBFBFOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC=C2N1CC3CC2CN4CCCCC43.O=Cl(=O)(=O)O
- Standard InChI
- InChI=1S/C15H20N2O.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/h3,5-6,11-13H,1-2,4,7-10H2;(H,2,3,4,5)
- Stored Murcko scaffold
- C1=C[CH]N2C(=C1)C3CN4CCCCC4C(C2)C3
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 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 94.99 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 344.791 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 0.204
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 51.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
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
- 27.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 93.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 50.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
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
- Outside domain
- Scaffold similarity
- 41.9%
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
- 37.6%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.