Molecule card · MolClass #152549
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1cccc(OCC)c1
[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1cccc(OCC)c1: 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
- 152549
- InChIKey
- JDIFBWIOEDFCGI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N(C=2C=CC=C(OCC)C2)C(=O)C(N3CCN(C4=CC=C(C=C4)[N+](=O)[O-])CC3)C1
- Standard InChI
- InChI=1S/C22H24N4O5/c1-2-31-19-5-3-4-18(14-19)25-21(27)15-20(22(25)28)24-12-10-23(11-13-24)16-6-8-17(9-7-16)26(29)30/h3-9,14,20H,2,10-13,15H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]2)N3CCN(c4ccccc4)CC3
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.
- 1917703#13062
- 8005-2983#24553
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1F#152481
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 96.23 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 424.451 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 2.697
- CDK 2.12 · 2026-10-30
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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 95.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 52.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 78.8%
- Applicability domain
- In domain
- Scaffold similarity
- 84.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 92.2%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 59.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
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
- In domain
- Scaffold similarity
- 56.6%
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
- 61.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.