Molecule card · MolClass #47571
24834247
24834247: 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
- 24834247Mitochondrial Fusion · compound_name
- MolClass ID
- 47571
- InChIKey
- LLULHTMFUMTIFC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2ccc3OCCOc3(c2)
- Standard InChI
- InChI=1S/C15H14N2O4S/c18-14(10-22-15-3-1-2-6-17(15)19)16-11-4-5-12-13(9-11)21-8-7-20-12/h1-6,9H,7-8,10H2,(H,16,18)
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)N[CH]CSc3cccc[nH+]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.991
- 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 · 24834247