Molecule card · MolClass #49347
24810821
24810821: 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
- 24810821Mitochondrial Fusion · compound_name
- MolClass ID
- 49347
- InChIKey
- HCGFCVYNUZHUCW-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(c3cn(Cc2ccc(cc2)Br)c4ccccc34)=S
- Standard InChI
- InChI=1S/C21H22BrN3S/c1-23-10-12-24(13-11-23)21(26)19-15-25(20-5-3-2-4-18(19)20)14-16-6-8-17(22)9-7-16/h2-9,15H,10-14H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cc([CH]N3CCNCC3)c4ccccc42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.149
- 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 · 24810821