Molecule card · MolClass #44624
17408002
17408002: 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
- 17408002Mitochondrial Fusion · compound_name
- MolClass ID
- 44624
- InChIKey
- MGAMGEQQLURTQG-LFIBNONCSA-N
- Canonical SMILES
- COC(=O)C3=C(C)N(c1ccc(C)cc1)C(=Cc2cccs2)C3(=O)
- Standard InChI
- InChI=1S/C19H17NO3S/c1-12-6-8-14(9-7-12)20-13(2)17(19(22)23-3)18(21)16(20)11-15-5-4-10-24-15/h4-11H,1-3H3/b16-11+
- Stored Murcko scaffold
- s1cccc1C=C2[CH]C=CN2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 74.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.845
- 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 · 17408002