Molecule card · MolClass #40534
24782321
24782321: 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
- 24782321Mitochondrial Fusion · compound_name
- MolClass ID
- 40534
- InChIKey
- QDAFGIJCGDKVDF-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccno1)C(=O)CC4C(=O)NCCN4(CC(c2ccccc2)c3ccccc3)
- Standard InChI
- InChI=1S/C25H28N4O3/c1-28(17-21-12-13-27-32-21)24(30)16-23-25(31)26-14-15-29(23)18-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22-23H,14-18H2,1H3,(H,26,31)
- Stored Murcko scaffold
- n1oc(cc1)C[N][CH]CC2[CH]NCCN2CC(c3ccccc3)c4ccccc4
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.
- 24786492#41241
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 78.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 24782321