Molecule card · MolClass #49717
24784802
24784802: 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
- 24784802Mitochondrial Fusion · compound_name
- MolClass ID
- 49717
- InChIKey
- GMGQPJXAWKHBEW-VAWYXSNFSA-N
- Canonical SMILES
- COc3ccc(C(=O)C=CC(=O)N(CC(=O)NC1CCCCC1)Cc2cccs2)c(O)c3
- Standard InChI
- InChI=1S/C24H28N2O5S/c1-31-18-9-10-20(22(28)14-18)21(27)11-12-24(30)26(15-19-8-5-13-32-19)16-23(29)25-17-6-3-2-4-7-17/h5,8-14,17,28H,2-4,6-7,15-16H2,1H3,(H,25,29)/b12-11+
- Stored Murcko scaffold
- s1cccc1CN([CH]C=C[CH]c2ccccc2)C[CH]NC3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.165
- 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 · 24784802