Molecule card · MolClass #48650
24789927
24789927: 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
- 24789927Mitochondrial Fusion · compound_name
- MolClass ID
- 48650
- InChIKey
- IKICXBRNLCTRJL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC(c1ccccc1)c2cc(c3cccnc3(c2(O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H15N3O4/c1-11(22)20-16(12-6-3-2-4-7-12)14-10-15(21(24)25)13-8-5-9-19-17(13)18(14)23/h2-10,16,23H,1H3,(H,20,22)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3ccccc3
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
- 4
- 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
- 105.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.013
- 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 · 24789927