Molecule card · MolClass #49817
24780478
24780478: 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
- 24780478Mitochondrial Fusion · compound_name
- MolClass ID
- 49817
- InChIKey
- DFDKXZVXHHTGSJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNC(N2CCN(CC2)Cc3ccc4OCOc4(c3))=S
- Standard InChI
- InChI=1S/C20H23N3O2S/c26-20(21-13-16-4-2-1-3-5-16)23-10-8-22(9-11-23)14-17-6-7-18-19(12-17)25-15-24-18/h1-7,12H,8-11,13-15H2,(H,21,26)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCN([CH]NCc4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.36
- 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 · 24780478