Molecule card · MolClass #52452
852582
852582: 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
- 852582Mitochondrial Fusion · compound_name
- MolClass ID
- 52452
- InChIKey
- HKWRRMNBLCLMNI-UHFFFAOYSA-N
- Canonical SMILES
- O=C4COc1ccccc1N4(CC(=O)N(Cc2cccnc2)Cc3cccc(F)c3)
- Standard InChI
- InChI=1S/C23H20FN3O3/c24-19-7-3-5-17(11-19)13-26(14-18-6-4-10-25-12-18)22(28)15-27-20-8-1-2-9-21(20)30-16-23(27)29/h1-12H,13-16H2
- Stored Murcko scaffold
- n1cccc(c1)CN([CH]CN2[CH]COc3ccccc32)Cc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.438
- 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 · 852582