Molecule card · MolClass #49239
24815332
24815332: 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
- 24815332Mitochondrial Fusion · compound_name
- MolClass ID
- 49239
- InChIKey
- CEIPQWJDSJGERZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccn2)c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C17H13N3O3S/c21-16(11-4-5-14-15(9-11)23-8-7-22-14)20-17-19-13(10-24-17)12-3-1-2-6-18-12/h1-6,9-10H,7-8H2,(H,19,20,21)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]c3ccc4OCCOc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.018
- 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 · 24815332