Molecule card · MolClass #41413
4242101
4242101: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4242101Mitochondrial Fusion · compound_name
- MolClass ID
- 41413
- InChIKey
- XQGRDKSNAUXVQD-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)C2=CN=C1N(CCS1)C2(=O))
- Standard InChI
- InChI=1S/C15H15N3O3S/c1-9-3-4-12(21-2)11(7-9)17-13(19)10-8-16-15-18(14(10)20)5-6-22-15/h3-4,7-8H,5-6H2,1-2H3,(H,17,19)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C1SCC3
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
- 5
- 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
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.89
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 4242101