Structure of molecule 25419

Molecule card · MolClass #25419

103181002

103181002: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
103181002Liver Toxcicity · compound_name
MolClass ID
25419
InChIKey
RZEKVGVHFLEQIL-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c3cc(nn3(c2ccc(cc2)S(N)(=O)=O))C(F)(F)F
Standard InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
Stored Murcko scaffold
n1ccc(-c2ccccc2)n1-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
86.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.892
CDK 2.12 · 2026-08-19

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
58.8%
Applicability domain
In domain
Scaffold similarity
65.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
69.4%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
76.8%
Applicability domain
In domain
Scaffold similarity
54.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
59.6%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
71.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
22.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
25.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
77.0%
Applicability domain
Outside domain
Scaffold similarity
30.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
71.8%
Applicability domain
Outside domain
Scaffold similarity
31.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.9%
Applicability domain
Outside domain
Scaffold similarity
44.8%

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
Outside domain
Scaffold similarity
19.0%

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
48.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Liver Toxcicity

    Dataset #17 · 103181002