Molecule card · MolClass #49422
24806543
24806543: 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
- 24806543Mitochondrial Fusion · compound_name
- MolClass ID
- 49422
- InChIKey
- MGWDFPMQSBZYOA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSc1nc2cc3OCOc3(cc2(cc1(C)))
- Standard InChI
- InChI=1S/C14H13NO4S/c1-8-3-9-4-11-12(19-7-18-11)5-10(9)15-14(8)20-6-13(16)17-2/h3-5H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1cccc2cc3OCOc3cc12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.109
- 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 · 24806543