Molecule card · MolClass #52565
17432557
17432557: 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
- 17432557Mitochondrial Fusion · compound_name
- MolClass ID
- 52565
- InChIKey
- VZAGUJDYNMRTEI-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(NC(NCCSc1ccc(C)cc1)=S))Cl
- Standard InChI
- InChI=1S/C17H19ClN2OS2/c1-12-3-6-14(7-4-12)23-10-9-19-17(22)20-15-11-13(18)5-8-16(15)21-2/h3-8,11H,9-10H2,1-2H3,(H2,19,20,22)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.931 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.154
- 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 · 17432557