Molecule card · MolClass #44682
864645
864645: 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
- 864645Mitochondrial Fusion · compound_name
- MolClass ID
- 44682
- InChIKey
- DTPDIBQLCBCMOX-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)N(C)C(=O)C3(Cc1ccccc1N2CCOCC23)(C4(=O))
- Standard InChI
- InChI=1S/C17H19N3O4/c1-18-14(21)17(15(22)19(2)16(18)23)9-11-5-3-4-6-12(11)20-7-8-24-10-13(17)20/h3-6,13H,7-10H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C2([CH]1)Cc3ccccc3N4CCOCC42
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.357
- 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 · 864645