Molecule card · MolClass #151871
O=[N+]([O-])C=Cc1ccc(OCc2ccccc2)cc1
O=[N+]([O-])C=Cc1ccc(OCc2ccccc2)cc1: 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
- 151871
- InChIKey
- MSDHJAWQEZOXGV-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C=CC1=CC=C(OCC=2C=CC=CC2)C=C1
- Standard InChI
- InChI=1S/C15H13NO3/c17-16(18)11-10-13-6-8-15(9-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2
- Stored Murcko scaffold
- O(c1ccccc1)Cc2ccccc2
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.
- LOPAC 00909#433
- LOPAC 00132#828
- LOPAC 01274#1118
- Monobenzone#1994
- 163930-30-1#3783
- 61439-60-9#6515
- 3048-12-2#8029
- 9884593#9522
- 9798284#9531
- 3614389#12100
- 3614392#12101
- 3614394#12102
- 3891#22259
- 103673719#25169
- 22404295#34897
- 24793247#49557
- 22416576#49863
- 22413754#49899
- 22408201#50033
- 22405294#50194
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-10-29
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-29
- Rotatable bonds
- 5
- CDK 2.12 · 2026-10-29
- Topological polar surface area
- 52.37 Ų
- CDK 2.12 · 2026-10-29
- Molecular weight
- 255.269 g/mol
- CDK 2.12 · 2026-10-29
- XLogP
- 3.812
- CDK 2.12 · 2026-10-29
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
- 86.4%
- Applicability domain
- In domain
- Scaffold similarity
- 81.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 98.1%
- Applicability domain
- In domain
- Scaffold similarity
- 81.7%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 94.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.8%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 53.8%
- Applicability domain
- In domain
- Scaffold similarity
- 77.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
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
- 64.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 71.3%
- Applicability domain
- In domain
- Scaffold similarity
- 81.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
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
- 61.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 53.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 65.7%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 70.1%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.