Molecule card · MolClass #45553
4246887
4246887: 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
- 4246887Mitochondrial Fusion · compound_name
- MolClass ID
- 45553
- InChIKey
- GAKBJPUAVSVXHC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C2=CC(=O)N(C(=O)N2)c3ccccc3(C)
- Standard InChI
- InChI=1S/C17H21N3O3/c1-11-6-4-5-7-14(11)20-16(21)8-15(18-17(20)22)19-9-12(2)23-13(3)10-19/h4-8,12-13H,9-10H2,1-3H3,(H,18,22)
- Stored Murcko scaffold
- O1CCN(C2=C[CH]N([CH]N2)c3ccccc3)CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.368 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 · 4246887