Molecule card · MolClass #46563
842492
842492: 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
- 842492Mitochondrial Fusion · compound_name
- MolClass ID
- 46563
- InChIKey
- BDELSPDMKIYLKW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)NC1CCCC1)N(C(=O)Cn2nnc(n2)c3ccc(C)o3)C(C)(C)C
- Standard InChI
- InChI=1S/C21H32N6O3/c1-6-16(20(29)22-15-9-7-8-10-15)27(21(3,4)5)18(28)13-26-24-19(23-25-26)17-12-11-14(2)30-17/h11-12,15-16H,6-10,13H2,1-5H3,(H,22,29)
- Stored Murcko scaffold
- n1nn(nc1-c2occc2)C[CH][N]C[CH]NC3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.143
- 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 · 842492