Structure of molecule 154164

Molecule card · MolClass #154164

Cc1ccc(NS(C)(=O)=O)cc1N=Cc1ccc(Cl)c(Cl)c1

Cc1ccc(NS(C)(=O)=O)cc1N=Cc1ccc(Cl)c(Cl)c1: 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
154164
InChIKey
QYVSQTJDDPAMHB-UHFFFAOYSA-N
Canonical SMILES
O=S(=O)(NC1=CC=C(C(N=CC2=CC=C(Cl)C(Cl)=C2)=C1)C)C
Standard InChI
InChI=1S/C15H14Cl2N2O2S/c1-10-3-5-12(19-22(2,20)21)8-15(10)18-9-11-4-6-13(16)14(17)7-11/h3-9,19H,1-2H3
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccccc2

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
4
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
4
CDK 2.12 · 2026-10-31
Topological polar surface area
66.91 Ų
CDK 2.12 · 2026-10-31
Molecular weight
357.256 g/mol
CDK 2.12 · 2026-10-31
XLogP
4.086
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
93.9%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
87.1%
Applicability domain
In domain
Scaffold similarity
81.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
68.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
83.7%
Applicability domain
In domain
Scaffold similarity
80.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
85.5%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
87.3%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.2%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
72.2%
Applicability domain
In domain
Scaffold similarity
91.0%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
70.7%
Applicability domain
In domain
Scaffold similarity
65.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
71.2%
Applicability domain
Outside domain
Scaffold similarity
43.7%

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
33.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
80.0%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
84.2%
Applicability domain
Outside domain
Scaffold similarity
32.5%

Recorded

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
27.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.