Structure of molecule 154283

Molecule card · MolClass #154283

Nc1ccc(Sc2cc(Cl)ccc2Cl)nc1

Nc1ccc(Sc2cc(Cl)ccc2Cl)nc1: 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
154283
InChIKey
SNXRLTPQEPXSJN-UHFFFAOYSA-N
Canonical SMILES
ClC1=CC=C(Cl)C(SC2=NC=C(N)C=C2)=C1
Standard InChI
InChI=1S/C11H8Cl2N2S/c12-7-1-3-9(13)10(5-7)16-11-4-2-8(14)6-15-11/h1-6H,14H2
Stored Murcko scaffold
n1ccccc1Sc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
2
CDK 2.12 · 2026-10-31
Topological polar surface area
64.21 Ų
CDK 2.12 · 2026-10-31
Molecular weight
271.167 g/mol
CDK 2.12 · 2026-10-31
XLogP
3.481
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
92.7%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
82.6%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
71.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
66.0%
Applicability domain
Outside domain
Scaffold similarity
34.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
52.2%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
32.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
45.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.9%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
54.9%
Applicability domain
Outside domain
Scaffold similarity
37.2%

Recorded

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
34.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
90.9%
Applicability domain
Outside domain
Scaffold similarity
36.0%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
90.6%
Applicability domain
Outside domain
Scaffold similarity
39.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
91.0%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
53.0%
Applicability domain
Outside domain
Scaffold similarity
38.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
83.2%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
89.9%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence
52.0%
Applicability domain
Outside domain
Scaffold similarity
34.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

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
31.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.