Molecule card · MolClass #49476
24798325
24798325: 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
- 24798325Mitochondrial Fusion · compound_name
- MolClass ID
- 49476
- InChIKey
- HMXGHYPMLPTBOS-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccc(cc1)CN2CCC(CO)(CC2)Cc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H26ClNOS/c1-25-20-8-4-18(5-9-20)15-23-12-10-21(16-24,11-13-23)14-17-2-6-19(22)7-3-17/h2-9,24H,10-16H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCC(Cc3ccccc3)CC2
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.
- 24799500#49469
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.957 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.006
- 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 · 24798325