Molecule card · MolClass #52183
4244080
4244080: 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
- 4244080Mitochondrial Fusion · compound_name
- MolClass ID
- 52183
- InChIKey
- FUQKIZVLKXFEOQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NC4=C(C(=O)NC1CCCCC1)SC(N4(c3ccccc23))=S
- Standard InChI
- InChI=1S/C17H17N3O2S2/c21-15-11-8-4-5-9-12(11)20-14(19-15)13(24-17(20)23)16(22)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,22)(H,19,21)
- Stored Murcko scaffold
- S1[CH]N2c3ccccc3[CH]NC2=C1[CH]NC4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.687
- 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 · 4244080