Molecule card · MolClass #40049
24787357
24787357: 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
- 24787357Mitochondrial Fusion · compound_name
- MolClass ID
- 40049
- InChIKey
- LJHWCRCDVDMSTC-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC(c1ccco1)c2cc(c3cccnc3(c2(O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H17N3O5/c1-2-5-15(22)20-16(14-7-4-9-26-14)12-10-13(21(24)25)11-6-3-8-19-17(11)18(12)23/h3-4,6-10,16,23H,2,5H2,1H3,(H,20,22)
- Stored Murcko scaffold
- n1cccc2ccc(cc12)Cc3occc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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 · 24787357