Molecule card · MolClass #50441
17513658
17513658: 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
- 17513658Mitochondrial Fusion · compound_name
- MolClass ID
- 50441
- InChIKey
- ZLNIXPAFDRURKF-GHRIWEEISA-N
- Canonical SMILES
- Cc1ccccc1N2CCN(CC2)C4=NC(=O)C(=Cc3cccs3)S4
- Standard InChI
- InChI=1S/C19H19N3OS2/c1-14-5-2-3-7-16(14)21-8-10-22(11-9-21)19-20-18(23)17(25-19)13-15-6-4-12-24-15/h2-7,12-13H,8-11H2,1H3/b17-13+
- Stored Murcko scaffold
- N=1[CH]C(SC1N2CCN(c3ccccc3)CC2)=Cc4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.08
- 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 · 17513658