Molecule card · MolClass #150754

Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N=Cc2cc(Cl)cc(Cl)c2O)c1

Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N=Cc2cc(Cl)cc(Cl)c2O)c1: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150754
InChIKey: XFWGBXCAZQDMAN-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NC1=CC=C(C=C1N=CC=2C=C(Cl)C=C(Cl)C2O)C)C3=CC=C(Cl)C=C3
Standard InChI: InChI=1S/C20H15Cl3N2O3S/c1-12-2-7-18(25-29(27,28)16-5-3-14(21)4-6-16)19(8-12)24-11-13-9-15(22)10-17(23)20(13)26/h2-11,25-26H,1H3
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2NSc3ccccc3

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.

BTB 01473#80311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 5; CDK 2.12 · 2026-09-25
Topological polar surface area: 87.14 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 469.77 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.966; CDK 2.12 · 2026-09-25

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

active

Model confidence: 64.5%
Applicability domain: In domain
Scaffold similarity: 51.1%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.5%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 66.4%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 81.1%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-09-25

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: 33.1%

Recorded 2026-09-25

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: 27.3%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.