Molecule card · MolClass #46597
24786142
24786142: 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
- 24786142Mitochondrial Fusion · compound_name
- MolClass ID
- 46597
- InChIKey
- NJPYPBRTHCCIND-UHFFFAOYSA-N
- Canonical SMILES
- CN(CC1COCCO1)Cc2nc(no2)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C22H25N3O3/c1-25(14-19-16-26-12-13-27-19)15-20-23-22(24-28-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19,21H,12-16H2,1H3
- Stored Murcko scaffold
- n1oc(nc1C(c2ccccc2)c3ccccc3)CNCC4OCCOC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.841
- 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 · 24786142