Structure of molecule 25461

Molecule card · MolClass #25461

103164710

103164710: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

1 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
103164710Liver Toxcicity · compound_name
MolClass ID
25461
InChIKey
OUZWUKMCLIBBOG-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc2nc(sc2(c1))S(N)(=O)=O
Standard InChI
InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
Stored Murcko scaffold
n1csc2ccccc12

Registry normalization: MIGRATED_RAW. 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 · 2026-09-25
Hydrogen bond donors
1
CDK 2.12 · 2026-09-25
Rotatable bonds
3
CDK 2.12 · 2026-09-25
Topological polar surface area
118.9 Ų
CDK 2.12 · 2026-09-25
Molecular weight
258.32 g/mol
CDK 2.12 · 2026-09-25
XLogP
0.361
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

inactive

Model confidence
98.4%
Applicability domain
In domain
Scaffold similarity
82.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
83.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
82.6%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
68.1%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
89.5%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.0%
Applicability domain
Outside domain
Scaffold similarity
33.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
65.0%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
61.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
51.6%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

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
47.1%

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
26.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
49.4%

Recorded

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
60.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
59.1%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
82.7%
Applicability domain
In domain
Scaffold similarity
55.6%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
73.2%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
37.5%

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
49.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
88.5%
Applicability domain
Outside domain
Scaffold similarity
48.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Liver Toxcicity

    Dataset #17 · 103164710