Molecule card · MolClass #154807
Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1
Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1: 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
- 154807
- InChIKey
- VFUFWUDTJRKEHK-UHFFFAOYSA-N
- Canonical SMILES
- Cl.N=C(N)NC(=N)NC1=CC=C2OCCOC2=C1
- Standard InChI
- InChI=1S/C10H13N5O2.ClH/c11-9(12)15-10(13)14-6-1-2-7-8(5-6)17-4-3-16-7;/h1-2,5H,3-4H2,(H6,11,12,13,14,15);1H
- Stored Murcko scaffold
- O1c2ccccc2OCC1
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.
- guanoxan#1252
- 3213072#11721
- 3214228#11729
- 1204217#16711
- 24827490#43552
- 17516602#47602
- 24790237#47929
- N#CC1COc2ccccc2O1#154604
- NNC(=S)Nc1ccc2OCCOc2c1#154822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 4
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 116.24 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 271.704 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 1.425
- 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
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 72.9%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 57.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 74.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 62.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
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
- 48.7%
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
- 48.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 96.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.