Molecule card · MolClass #48896
24839608
24839608: 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
- 24839608Mitochondrial Fusion · compound_name
- MolClass ID
- 48896
- InChIKey
- NCKGELNPDWILLM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(NC(=O)c1cccc(C)c1)C(=O)Nc2nc(cs2)c3ccccn3
- Standard InChI
- InChI=1S/C21H22N4O2S/c1-13(2)18(24-19(26)15-8-6-7-14(3)11-15)20(27)25-21-23-17(12-28-21)16-9-4-5-10-22-16/h4-13,18H,1-3H3,(H,24,26)(H,23,25,27)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]CN[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.456
- 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 · 24839608