Molecule card · MolClass #150820

N#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1

N#CC(=Cc1ccccc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1: 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: 150820
InChIKey: KUKMSTXYWGZWIX-UHFFFAOYSA-N
Canonical SMILES: N#CC(=CC=1C=CC=CC1SC2=CC=C(Cl)C=C2)S(=O)(=O)C3=NC=CC=C3
Standard InChI: InChI=1S/C20H13ClN2O2S2/c21-16-8-10-17(11-9-16)26-19-6-2-1-5-15(19)13-18(14-22)27(24,25)20-7-3-4-12-23-20/h1-13H
Stored Murcko scaffold: n1ccccc1SC=Cc2ccccc2Sc3ccccc3

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.

KM 02224#80510

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 5; CDK 2.12 · 2026-10-29
Topological polar surface area: 104.5 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 412.915 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.6; CDK 2.12 · 2026-10-29

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: 48.9%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.7%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 95.6%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 78.2%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 75.7%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-10-29

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: 25.6%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-29

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: 29.4%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 74.4%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 94.5%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 94.3%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app+

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 21.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 69.1%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.