Molecule card · MolClass #44905
865900
865900: 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
- 865900Mitochondrial Fusion · compound_name
- MolClass ID
- 44905
- InChIKey
- DIACPVFKDVCTBP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nc4c(cc2(c1))CC3(C(=O)N(C)C(=O)N(C)C3(=O))C5COCCN45
- Standard InChI
- InChI=1S/C21H22N4O4/c1-12-4-5-15-13(8-12)9-14-10-21(16-11-29-7-6-25(16)17(14)22-15)18(26)23(2)20(28)24(3)19(21)27/h4-5,8-9,16H,6-7,10-11H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C2([CH]1)Cc3cc4ccccc4nc3N5CCOCC52
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
- 8
- 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
- 83.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.625
- 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 · 865900