Molecule card · MolClass #42698
4248158
4248158: 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
- 4248158Mitochondrial Fusion · compound_name
- MolClass ID
- 42698
- InChIKey
- CYMAARCRCPKYQK-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(cc1)C2=CSC3=NCCN23)N4CCOCC4
- Standard InChI
- InChI=1S/C15H17N3O3S2/c19-23(20,17-7-9-21-10-8-17)13-3-1-12(2-4-13)14-11-22-15-16-5-6-18(14)15/h1-4,11H,5-10H2
- Stored Murcko scaffold
- N1=C2SC=C(c3ccc(SN4CCOCC4)cc3)N2CC1
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
- 6
- 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
- 95.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.781
- 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 · 4248158