Molecule card · MolClass #49956
22411383
22411383: 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
- 22411383Mitochondrial Fusion · compound_name
- MolClass ID
- 49956
- InChIKey
- VYWHPUSBNMGBEH-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)OCC(=O)Nc1ccc(cc1)SC(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C19H19F2NO3S/c1-2-16(13-6-4-3-5-7-13)18(24)25-12-17(23)22-14-8-10-15(11-9-14)26-19(20)21/h3-11,16,19H,2,12H2,1H3,(H,22,23)
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C[CH]Nc2ccccc2
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.519
- 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 · 22411383