Molecule card · MolClass #36849
4248756
4248756: 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
- 4248756Mitochondrial Fusion · compound_name
- MolClass ID
- 36849
- InChIKey
- JRGAEFZWRBBMQS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C1CCCN1C(c2ccc(F)cc2)N3c4nccs4
- Standard InChI
- InChI=1S/C15H14FN3OS/c16-11-5-3-10(4-6-11)13-18-8-1-2-12(18)14(20)19(13)15-17-7-9-21-15/h3-7,9,12-13H,1-2,8H2
- Stored Murcko scaffold
- n1ccsc1N2[CH]C3N(CCC3)C2c4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.025
- 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 · 4248756