Molecule card · MolClass #47965
24818794
24818794: 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
- 24818794Mitochondrial Fusion · compound_name
- MolClass ID
- 47965
- InChIKey
- AANPWXROFQHKEK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc2c(C)csc2(C(=O)O)
- Standard InChI
- InChI=1S/C14H13NO4S/c1-8-7-20-12(14(17)18)11(8)15-13(16)9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,15,16)(H,17,18)
- Stored Murcko scaffold
- s1ccc(c1)N[CH]c2ccccc2
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.
- ZINC00115820#23885
- 26728527#30431
- 49666732#31445
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.52
- 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 · 24818794