Molecule card · MolClass #38829
4262618
4262618: 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
- 4262618Mitochondrial Fusion · compound_name
- MolClass ID
- 38829
- InChIKey
- QNPFRXDZVWZBGY-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)S(=O)(=O)Cc2ccccc2
- Standard InChI
- InChI=1S/C13H19NO3S/c1-11-8-14(9-12(2)17-11)18(15,16)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
- Stored Murcko scaffold
- O1CCN(SCc2ccccc2)CC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.622
- 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
- 63.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 58.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 89.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 55.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
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
- 28.3%
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
- 26.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 66.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4262618