Molecule card · MolClass #52528
843294
843294: 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
- 843294Mitochondrial Fusion · compound_name
- MolClass ID
- 52528
- InChIKey
- KCXRFPVWRAOSNT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)N2CCCC(C2)C(=O)NCc3cccs3
- Standard InChI
- InChI=1S/C17H22N4OS/c1-12-9-13(2)20-17(19-12)21-7-3-5-14(11-21)16(22)18-10-15-6-4-8-23-15/h4,6,8-9,14H,3,5,7,10-11H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1cccnc1N2CCCC([CH]NCc3sccc3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.894
- 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 · 843294