Molecule card · MolClass #155421

[O-][N+](=O)c1oc(cc1)C=NNC(=O)c1ccc(O)cc1

[O-][N+](=O)c1oc(cc1)C=NNC(=O)c1ccc(O)cc1: 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: 155421
InChIKey: YCWSUKQGVSGXJO-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1OC(=CC1)[N+](=O)[O-])C2=CC=C(O)C=C2
Standard InChI: InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)
Stored Murcko scaffold: N(=Cc1occc1)N[CH]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.

Nifuroxazide#1738
1912639#11857
1917258#13737

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 5; CDK 2.12 · 2026-11-01
Topological polar surface area: 117.97 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 275.217 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.352; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 83.9%
Applicability domain: In domain
Scaffold similarity: 52.0%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.9%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.8%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-03

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

Ensemble · model #2 · build #244

app-

Model confidence: 69.2%
Applicability domain: Outside domain
Scaffold similarity: 22.8%

Recorded 2026-11-03

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: 33.6%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.6%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-11-01

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: 71.3%

Recorded 2026-11-01

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: 68.6%

Recorded 2026-11-01

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: 33.0%

Recorded 2026-11-01

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: 35.6%

Recorded 2026-11-01

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: 61.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.