Molecule card · MolClass #46690
24799631
24799631: 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
- 24799631Mitochondrial Fusion · compound_name
- MolClass ID
- 46690
- InChIKey
- XSUOFMLXRUPLGG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN5CCCC4(CCCN(Cc3nc(CC2CC2)no3)C4)(C5)
- Standard InChI
- InChI=1S/C23H32N4O/c1-2-6-20(7-3-1)15-26-12-4-10-23(17-26)11-5-13-27(18-23)16-22-24-21(25-28-22)14-19-8-9-19/h1-3,6-7,19H,4-5,8-18H2
- Stored Murcko scaffold
- n1oc(nc1CC2CC2)CN3CCCC4(C3)CN(Cc5ccccc5)CCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.967
- 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 · 24799631