Structure of molecule 150825

Molecule card · MolClass #150825

CS(=O)(=O)C(C#N)=Cc1ccccc1OCc1c(Cl)cccc1Cl

CS(=O)(=O)C(C#N)=Cc1ccccc1OCc1c(Cl)cccc1Cl: 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
150825
InChIKey
MQWFFVLHXWGVFQ-UHFFFAOYSA-N
Canonical SMILES
N#CC(=CC=1C=CC=CC1OCC=2C(Cl)=CC=CC2Cl)S(=O)(=O)C
Standard InChI
InChI=1S/C17H13Cl2NO3S/c1-24(21,22)13(10-20)9-12-5-2-3-8-17(12)23-11-14-15(18)6-4-7-16(14)19/h2-9H,11H2,1H3
Stored Murcko scaffold
O(c1ccccc1)Cc2ccccc2

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
3
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
75.54 Ų
CDK 2.12 · 2026-10-29
Molecular weight
382.263 g/mol
CDK 2.12 · 2026-10-29
XLogP
4.362
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
In domain
Scaffold similarity
81.7%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
98.7%
Applicability domain
In domain
Scaffold similarity
81.7%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
61.4%
Applicability domain
In domain
Scaffold similarity
94.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
63.1%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
56.1%
Applicability domain
In domain
Scaffold similarity
54.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
53.2%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
94.5%
Applicability domain
In domain
Scaffold similarity
53.4%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
64.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
87.9%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.4%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
73.1%
Applicability domain
In domain
Scaffold similarity
72.5%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
71.4%

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
In domain
Scaffold similarity
53.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
79.6%
Applicability domain
In domain
Scaffold similarity
61.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.