Molecule card · MolClass #36211
16953109
16953109: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 16953109Mitochondrial Fusion · compound_name
- MolClass ID
- 36211
- InChIKey
- YRRDXVRXIOZCAG-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2NC(C)(C)C3=C(c2(c1))C(=S)SS3
- Standard InChI
- InChI=1S/C14H15NOS3/c1-4-16-8-5-6-10-9(7-8)11-12(14(2,3)15-10)18-19-13(11)17/h5-7,15H,4H2,1-3H3
- Stored Murcko scaffold
- S1SC2=C([CH]1)c3ccccc3NC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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
- 90.6%
- Applicability domain
- In domain
- Scaffold similarity
- 77.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 66.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.3%
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
- 26.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 16953109