Molecule card · MolClass #50678
17504546
17504546: 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
- 17504546Mitochondrial Fusion · compound_name
- MolClass ID
- 50678
- InChIKey
- FOYCDMJDYQJTAZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN5c1ccccc1c3nc2ccccc2n3C5(c4cccs4)
- Standard InChI
- InChI=1S/C20H17N3S/c1-2-22-16-10-5-3-8-14(16)19-21-15-9-4-6-11-17(15)23(19)20(22)18-12-7-13-24-18/h3-13,20H,2H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4NC3c5sccc5
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.
- 17516452#37112
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.654
- 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 · 17504546