Molecule card · MolClass #45657
24829713
24829713: 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
- 24829713Mitochondrial Fusion · compound_name
- MolClass ID
- 45657
- InChIKey
- ZKASTAYDHPHWGE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C14H12N2O4S/c17-13(8-21-14-3-1-2-6-16(14)18)15-10-4-5-11-12(7-10)20-9-19-11/h1-7H,8-9H2,(H,15,17)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)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
- 304.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.128
- 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 · 24829713