Molecule card · MolClass #49618
24812269
24812269: 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
- 24812269Mitochondrial Fusion · compound_name
- MolClass ID
- 49618
- InChIKey
- BFIXVINNXHYXFJ-UHFFFAOYSA-N
- Canonical SMILES
- CCc3ccccc3(NC(N(Cc1ccco1)C(C)c2cccs2)=S)
- Standard InChI
- InChI=1S/C20H22N2OS2/c1-3-16-8-4-5-10-18(16)21-20(24)22(14-17-9-6-12-23-17)15(2)19-11-7-13-25-19/h4-13,15H,3,14H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- o1cccc1CN([CH]Nc2ccccc2)Cc3sccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.649
- 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 · 24812269