Molecule card · MolClass #46414
24825596
24825596: 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
- 24825596Mitochondrial Fusion · compound_name
- MolClass ID
- 46414
- InChIKey
- NEQWHYIAARRYAX-UHFFFAOYSA-N
- Canonical SMILES
- CC(OC(=O)CCc1ccccc1)C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C23H25N3O4/c1-16-21(23(29)26(25(16)3)19-12-8-5-9-13-19)24-22(28)17(2)30-20(27)15-14-18-10-6-4-7-11-18/h4-13,17H,14-15H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- O([CH]CCc1ccccc1)C[CH]NC2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.256
- 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 · 24825596