Molecule card · MolClass #46893
24797814
24797814: 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
- 24797814Mitochondrial Fusion · compound_name
- MolClass ID
- 46893
- InChIKey
- CKDJFQXSGGYYSF-LDADJPATSA-N
- Canonical SMILES
- COC(=O)C3=C(C)N(c1ccc(C)cc1)C(=Cc2ccc(O)cc2)C3(=O)
- Standard InChI
- InChI=1S/C21H19NO4/c1-13-4-8-16(9-5-13)22-14(2)19(21(25)26-3)20(24)18(22)12-15-6-10-17(23)11-7-15/h4-12,23H,1-3H3/b18-12+
- Stored Murcko scaffold
- c1ccc(cc1)C=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
- 5
- 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
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.377
- 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 · 24797814