Molecule card · MolClass #155302
Cl.NC(=N)NC(=N)N1CCOCC1
Cl.NC(=N)NC(=N)N1CCOCC1: 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
- 155302
- InChIKey
- FXYZDFSNBBOHTA-UHFFFAOYSA-N
- Canonical SMILES
- Cl.N=C(N)NC(=N)N1CCOCC1
- Standard InChI
- InChI=1S/C6H13N5O.ClH/c7-5(8)10-6(9)11-1-3-12-4-2-11;/h1-4H2,(H5,7,8,9,10);1H
- Stored Murcko scaffold
- O1CCNCC1
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.
- Moroxidine hydrochloride#1564
- 59-89-2#2441
- 67587-52-4#3056
- 109-02-4#3147
- 597-25-1#4249
- 100-74-3#4818
- 1456-28-6#4938
- 24602-86-6#5883
- NOCAS_M285#5946
- 110-91-8#6543
- 2069299#17686
- 17407935#29424
- 7976933#31581
- 87346044#32958
- 7975522#37063
- 856910#43805
- 24809103#44469
- 864137#46373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 3
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 98.22 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 207.661 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 0.79
- CDK 2.12 · 2026-11-01
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
- 93.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 71.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 62.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.0%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 83.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 78.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
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
- 37.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 62.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.