Molecule card · MolClass #47520
24803294
24803294: 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
- 24803294Mitochondrial Fusion · compound_name
- MolClass ID
- 47520
- InChIKey
- AQNJZXKWWFHXJM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NCN3C(=O)C4C2C=CC(C2)C4(C3(=O))
- Standard InChI
- InChI=1S/C17H18N2O3/c1-22-13-6-4-12(5-7-13)18-9-19-16(20)14-10-2-3-11(8-10)15(14)17(19)21/h2-7,10-11,14-15,18H,8-9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NCN2[CH]C3C4C=CC(C4)C3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.649
- 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 · 24803294