Molecule card · MolClass #47704
4248420
4248420: 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
- 4248420Mitochondrial Fusion · compound_name
- MolClass ID
- 47704
- InChIKey
- HRIFZMIRHKFBMZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C(C(=O)N2CCC3(CC2)(OCCO3))C5c6ccccc6(CCN45)
- Standard InChI
- InChI=1S/C25H26N2O4/c28-23-20-8-4-3-7-19(20)21(22-18-6-2-1-5-17(18)9-12-27(22)23)24(29)26-13-10-25(11-14-26)30-15-16-31-25/h1-8,21-22H,9-16H2
- Stored Murcko scaffold
- O1CCOC12CCN([CH]C3c4ccccc4[CH]N5CCc6ccccc6C53)CC2
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
- 6
- 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
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.252
- 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 · 4248420