Molecule card · MolClass #45304
24822790
24822790: 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
- 24822790Mitochondrial Fusion · compound_name
- MolClass ID
- 45304
- InChIKey
- HTFZVCCIUCPSME-GZTJUZNOSA-N
- Canonical SMILES
- COC(=O)C3=C(C)N(c1cc(C)cc(C)c1)C(=Cc2ccco2)C3(=O)
- Standard InChI
- InChI=1S/C20H19NO4/c1-12-8-13(2)10-15(9-12)21-14(3)18(20(23)24-4)19(22)17(21)11-16-6-5-7-25-16/h5-11H,1-4H3/b17-11+
- Stored Murcko scaffold
- o1cccc1C=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.
- 24803453#45327
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
- 59.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.92
- 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 · 24822790