Molecule card · MolClass #47899
24788269
24788269: 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
- 24788269Mitochondrial Fusion · compound_name
- MolClass ID
- 47899
- InChIKey
- RVIJHYPVAVITQN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1NCCNC1(=O))Nc2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H14N4O4/c17-11(7-10-12(18)14-6-5-13-10)15-8-1-3-9(4-2-8)16(19)20/h1-4,10,13H,5-7H2,(H,14,18)(H,15,17)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]NCCN2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.535
- 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 · 24788269