Molecule card · MolClass #39325
4264882
4264882: 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
- 4264882Mitochondrial Fusion · compound_name
- MolClass ID
- 39325
- InChIKey
- LCTINUNWWXRQKX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCc3ccc(c1cccs1)n3(NC(=O)c2ccc(O)cc2)
- Standard InChI
- InChI=1S/C18H16N2O4S/c21-14-7-3-12(4-8-14)18(24)19-20-13(6-10-17(22)23)5-9-15(20)16-2-1-11-25-16/h1-5,7-9,11,21H,6,10H2,(H,19,24)(H,22,23)
- Stored Murcko scaffold
- s1cccc1-c2cccn2N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 4264882