Structure of molecule 152426

Molecule card · MolClass #152426

[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1I

[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1I: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
152426
InChIKey
IPFQFCPJNNXZTJ-UHFFFAOYSA-N
Canonical SMILES
O=C(C=1C=CC=CC1I)N2CCN(C3=CC=C(C=C3)[N+](=O)[O-])CC2
Standard InChI
InChI=1S/C17H16IN3O3/c18-16-4-2-1-3-15(16)17(22)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(23)24/h1-8H,9-12H2
Stored Murcko scaffold
c1ccc(cc1)[CH]N2CCN(c3ccccc3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-10-30
Hydrogen bond donors
0
CDK 2.12 · 2026-10-30
Rotatable bonds
4
CDK 2.12 · 2026-10-30
Topological polar surface area
66.69 Ų
CDK 2.12 · 2026-10-30
Molecular weight
437.232 g/mol
CDK 2.12 · 2026-10-30
XLogP
4.46
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
99.5%
Applicability domain
In domain
Scaffold similarity
62.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.2%
Applicability domain
In domain
Scaffold similarity
64.6%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
92.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
88.8%
Applicability domain
In domain
Scaffold similarity
86.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
74.6%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
65.3%
Applicability domain
In domain
Scaffold similarity
65.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.6%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
51.3%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
69.0%
Applicability domain
In domain
Scaffold similarity
60.9%

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
65.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.8%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
95.1%
Applicability domain
In domain
Scaffold similarity
74.6%

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
75.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
63.3%
Applicability domain
In domain
Scaffold similarity
50.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
64.0%
Applicability domain
In domain
Scaffold similarity
61.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
50.9%
Applicability domain
In domain
Scaffold similarity
66.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
95.0%
Applicability domain
In domain
Scaffold similarity
70.5%

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
In domain
Scaffold similarity
73.2%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
41.4%

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
76.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.