Molecule card · MolClass #47428
24828742
24828742: 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
- 24828742Mitochondrial Fusion · compound_name
- MolClass ID
- 47428
- InChIKey
- UKEWAQLNEREEHI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccn1)C(=O)C3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C16H13N3O3/c20-14(16(22)18-9-10-5-3-4-8-17-10)13-11-6-1-2-7-12(11)19-15(13)21/h1-8,13H,9H2,(H,18,22)(H,19,21)
- Stored Murcko scaffold
- n1ccccc1CN[CH][CH]C2[CH]Nc3ccccc32
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
- 6
- 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
- 88.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.542
- 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 · 24828742