Molecule card · MolClass #43239
4248256
4248256: 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
- 4248256Mitochondrial Fusion · compound_name
- MolClass ID
- 43239
- InChIKey
- BJCDXFNDKUTXAY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2CCN(CC2)C(=O)CNC4=NS(=O)(=O)C(c3ccc(C)cc3)=C4(C)
- Standard InChI
- InChI=1S/C24H28N4O4S/c1-17-4-6-19(7-5-17)23-18(2)24(26-33(23,30)31)25-16-22(29)28-14-12-27(13-15-28)20-8-10-21(32-3)11-9-20/h4-11H,12-16H2,1-3H3,(H,25,26)
- Stored Murcko scaffold
- n1sc(cc1NC[CH]N2CCN(c3ccccc3)CC2)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.093
- 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 · 4248256