Molecule card · MolClass #152669

[O-][N+](=O)c1cc(Cl)c(NN=c2c(C)nn(c2=O)c2ccccc2)c(Cl)c1

[O-][N+](=O)c1cc(Cl)c(NN=c2c(C)nn(c2=O)c2ccccc2)c(Cl)c1: 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: 152669
InChIKey: NMALSCWAVRRZRQ-UHFFFAOYSA-N
Canonical SMILES: O=C1C(=NNC2=C(Cl)C=C(C=C2Cl)[N+](=O)[O-])C(=NN1C=3C=CC=CC3)C
Standard InChI: InChI=1S/C16H11Cl2N5O3/c1-9-14(16(24)22(21-9)10-5-3-2-4-6-10)19-20-15-12(17)7-11(23(25)26)8-13(15)18/h2-8,20H,1H3
Stored Murcko scaffold: N1=CC(=NNc2ccccc2)[CH]N1c3ccccc3

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.

Cc1nn(c(=O)c1=NNc1ccccc1O)c1ccccc1#152622
Cc1nn(c(=O)c1=NNc1ccccc1Cl)c1ccccc1#152633
Cc1nn(c(=O)c1=NNc1ccc(cc1)C(O)=O)c1ccccc1#152688
Cc1nn(c(=O)c1=NNc1ccccc1C(O)=O)c1ccccc1#153415

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 4; CDK 2.12 · 2026-10-30
Topological polar surface area: 100.2 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 392.197 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.046; 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: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 63.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.9%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.6%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.9%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 86.9%
Applicability domain: In domain
Scaffold similarity: 59.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 94.3%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

Recorded 2026-10-30

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: 33.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.9%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-30

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: 33.2%

Recorded 2026-10-30

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: 25.0%

Recorded 2026-10-30

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.