Molecule card · MolClass #49462
24801344
24801344: 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
- 24801344Mitochondrial Fusion · compound_name
- MolClass ID
- 49462
- InChIKey
- XKOMOXOMLWWMDO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))OCc3nnc(n3(c2ccccc2))S
- Standard InChI
- InChI=1S/C17H17N3OS/c1-12-8-9-15(10-13(12)2)21-11-16-18-19-17(22)20(16)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)COc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.816
- 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 · 24801344