Structure of molecule 155454

Molecule card · MolClass #155454

[Na+].[O-]S(=O)(=O)CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1

[Na+].[O-]S(=O)(=O)CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1: 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
155454
InChIKey
DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Canonical SMILES
[Na+].O=C1C(=C(N(N1C=2C=CC=CC2)C)C)N(C)CS(=O)(=O)[O-]
Standard InChI
InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
Stored Murcko scaffold
c1ccc(cc1)N2[CH]C=CN2

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
7
CDK 2.12 · 2026-11-01
Hydrogen bond donors
0
CDK 2.12 · 2026-11-01
Rotatable bonds
4
CDK 2.12 · 2026-11-01
Topological polar surface area
92.37 Ų
CDK 2.12 · 2026-11-01
Molecular weight
333.34 g/mol
CDK 2.12 · 2026-11-01
XLogP
0.385
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
98.4%
Applicability domain
In domain
Scaffold similarity
65.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
57.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.7%
Applicability domain
In domain
Scaffold similarity
57.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
78.8%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.7%
Applicability domain
Outside domain
Scaffold similarity
39.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.6%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
53.1%
Applicability domain
In domain
Scaffold similarity
56.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
72.7%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
89.8%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
55.0%
Applicability domain
Outside domain
Scaffold similarity
41.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
89.8%
Applicability domain
Outside domain
Scaffold similarity
44.0%

Recorded

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
42.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
42.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
79.3%
Applicability domain
Outside domain
Scaffold similarity
34.5%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
50.3%
Applicability domain
Outside domain
Scaffold similarity
40.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
37.7%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
39.0%

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
44.0%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.