Molecule card · MolClass #47222
24811601
24811601: 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
- 24811601Mitochondrial Fusion · compound_name
- MolClass ID
- 47222
- InChIKey
- IASFWYDGHBHTIY-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC(=O)c2cc(cc1Oc3ccccc3(C=Cc12))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H14N2O5/c20-8-7-18-17(21)14-9-12(19(22)23)10-16-13(14)6-5-11-3-1-2-4-15(11)24-16/h1-6,9-10,20H,7-8H2,(H,18,21)
- Stored Murcko scaffold
- O1c2ccccc2C=Cc3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.281
- 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 · 24811601