Molecule card · MolClass #44623
853313
853313: 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
- 853313Mitochondrial Fusion · compound_name
- MolClass ID
- 44623
- InChIKey
- AUSZIBBUZHVDLH-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN3c1ccccc1N2CCN=C23)c4ccc5OCOc5(c4)
- Standard InChI
- InChI=1S/C18H17N3O3/c22-15(12-5-6-16-17(9-12)24-11-23-16)10-21-14-4-2-1-3-13(14)20-8-7-19-18(20)21/h1-6,9,15,22H,7-8,10-11H2
- Stored Murcko scaffold
- N1=C2N(c3ccccc3N2CCc4ccc5OCOc5c4)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.941
- 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 · 853313