Structure of molecule 46129

Molecule card · MolClass #46129

24817225

24817225: 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
24817225Mitochondrial Fusion · compound_name
MolClass ID
46129
InChIKey
GULODKWZYHQFFL-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1cnc2nc(nn2(c1(N)))SC
Standard InChI
InChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3
Stored Murcko scaffold
n1cnn2cccnc12

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
6
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
120.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
253.282 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.447
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
98.4%
Applicability domain
In domain
Scaffold similarity
89.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.7%
Applicability domain
In domain
Scaffold similarity
93.2%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.0%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
93.8%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
76.3%
Applicability domain
Outside domain
Scaffold similarity
42.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
22.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
61.7%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
57.0%
Applicability domain
Outside domain
Scaffold similarity
38.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
53.0%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
26.3%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
58.6%
Applicability domain
Outside domain
Scaffold similarity
30.6%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
73.3%
Applicability domain
Outside domain
Scaffold similarity
49.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24817225