Structure of molecule 152638

Molecule card · MolClass #152638

[O-][N+](=O)c1cc(OC)c(O)c(C=Nc2cccc(c2)C(F)(F)F)c1

[O-][N+](=O)c1cc(OC)c(O)c(C=Nc2cccc(c2)C(F)(F)F)c1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID
152638
InChIKey
SYIQMGDHEPNSMZ-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])C1=CC(OC)=C(O)C(C=NC2=CC=CC(=C2)C(F)(F)F)=C1
Standard InChI
InChI=1S/C15H11F3N2O4/c1-24-13-7-12(20(22)23)5-9(14(13)21)8-19-11-4-2-3-10(6-11)15(16,17)18/h2-8,21H,1H3
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccccc2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-10-30
Hydrogen bond donors
1
CDK 2.12 · 2026-10-30
Rotatable bonds
5
CDK 2.12 · 2026-10-30
Topological polar surface area
84.96 Ų
CDK 2.12 · 2026-10-30
Molecular weight
340.255 g/mol
CDK 2.12 · 2026-10-30
XLogP
3.434
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
96.3%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
81.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
89.9%
Applicability domain
In domain
Scaffold similarity
68.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.1%
Applicability domain
In domain
Scaffold similarity
80.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.2%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
89.2%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
56.4%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
70.2%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.2%

Recorded

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence
93.9%
Applicability domain
In domain
Scaffold similarity
91.0%

Recorded

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.8%

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
43.7%

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
33.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
54.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
60.7%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.8%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence
83.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

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
Outside domain
Scaffold similarity
27.9%

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
32.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.