Molecule card · MolClass #154707

Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12

Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12: 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: 154707
InChIKey: WMEUHDPAOLMAES-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(N)C1=CC=C(N=NC2=CC=C(N)C=3C=CC=CC23)C=C1
Standard InChI: InChI=1S/C16H14N4O2S/c17-15-9-10-16(14-4-2-1-3-13(14)15)20-19-11-5-7-12(8-6-11)23(18,21)22/h1-10H,17H2,(H2,18,21,22)
Stored Murcko scaffold: N(=Nc1cccc2ccccc12)c3ccccc3

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.

5858-81-1#2454
842-07-9#2488
6358-53-8#2758
85-84-7#2788
5850-89-5#2836
39781-21-0#3148
84030-17-1#3723
25956-17-6#3806
607-59-0#3961
2646-17-5#4517
31969-03-6#4719
85-82-5#5054
1934-20-9#5069
1229-55-6#5299
633-96-5#5888
523-44-4#5985
6756-41-8#6544
3761-53-3#6623
27969-93-3#6912
50880-65-4#6919

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 3; CDK 2.12 · 2026-10-31
Topological polar surface area: 119.28 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 326.375 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.048; 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: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 77.1%
Applicability domain: In domain
Scaffold similarity: 50.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 72.3%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 72.4%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 54.4%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 81.5%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

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: 91.3%
Applicability domain: In domain
Scaffold similarity: 69.6%

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: 34.3%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 55.0%
Applicability domain: In domain
Scaffold similarity: 96.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.2%
Applicability domain: In domain
Scaffold similarity: 96.6%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.3%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

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: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.