Molecule card · MolClass #47722
24813455
24813455: 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
- 24813455Mitochondrial Fusion · compound_name
- MolClass ID
- 47722
- InChIKey
- ABZMWNNRUYYZII-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC=3CC(C)(C)CC(=O)C=3(C(=O)CCCN1C(=O)c2ccccc2(C1(=O))))C(=O)O
- Standard InChI
- InChI=1S/C23H26N2O6/c1-13(22(30)31)24-16-11-23(2,3)12-18(27)19(16)17(26)9-6-10-25-20(28)14-7-4-5-8-15(14)21(25)29/h4-5,7-8,13,24H,6,9-12H2,1-3H3,(H,30,31)
- Stored Murcko scaffold
- c1ccc2cn(cc2c1)CCC[CH]C3=CCCC[CH]3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.425
- 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 · 24813455