Molecule card · MolClass #41826
24829650
24829650: 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
- 24829650Mitochondrial Fusion · compound_name
- MolClass ID
- 41826
- InChIKey
- OADYJDPFBGCGLR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)c1ccc(cc1)Br)OCc3cc(cc2COCOc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H15BrN2O7/c19-14-3-1-11(2-4-14)18(23)20-7-16(22)27-9-13-6-15(21(24)25)5-12-8-26-10-28-17(12)13/h1-6H,7-10H2,(H,20,23)
- Stored Murcko scaffold
- O([CH]CN[CH]c1ccccc1)Cc2cccc3c2OCOC3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.08
- 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 · 24829650