Molecule card · MolClass #153463

[Na+].[O-]C(=O)c1cccnc1C(C)=NNC(=O)Nc1cc(F)cc(F)c1

[Na+].[O-]C(=O)c1cccnc1C(C)=NNC(=O)Nc1cc(F)cc(F)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: 153463
InChIKey: JUNDBKFAZXZKRA-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=C([O-])C1=CC=CN=C1C(=NNC(=O)NC=2C=C(F)C=C(F)C2)C
Standard InChI: InChI=1S/C15H12F2N4O3.Na/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11;/h2-7H,1H3,(H,22,23)(H2,19,21,24);/q;+1/p-1
Stored Murcko scaffold: N(=Cc1ncccc1)N[CH]Nc2ccccc2

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.

CD 03262#80895
FC(F)(F)c1cc(NC(=S)NN=Cc2ccccn2)cc(C(F)(F)F)c1#151780

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 106.51 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 356.26 g/mol; CDK 2.12 · 2026-10-31
XLogP: 1.957; CDK 2.12 · 2026-10-31

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: In domain
Scaffold similarity: 61.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 64.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 68.8%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.4%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 61.8%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 85.6%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 88.8%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

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: 30.4%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 25.4%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 98.5%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.8%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.3%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.