Molecule card · MolClass #45472
24783657
24783657: 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
- 24783657Mitochondrial Fusion · compound_name
- MolClass ID
- 45472
- InChIKey
- WITXXRXBHUBDOF-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CC(CC1(=O))CN(C)Cc2nc(oc2(C))c3ccco3
- Standard InChI
- InChI=1S/C17H23N3O3/c1-4-20-10-13(8-16(20)21)9-19(3)11-14-12(2)23-17(18-14)15-6-5-7-22-15/h5-7,13H,4,8-11H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]CC(C1)CNCc2nc(oc2)-c3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.733
- 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 · 24783657