Molecule card · MolClass #42430
22400482
22400482: 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
- 22400482Mitochondrial Fusion · compound_name
- MolClass ID
- 42430
- InChIKey
- VXQRMZUAGMMNPX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1cc(cc(C(=O)O)c1(O))N2CCC(=O)NC2(=O)
- Standard InChI
- InChI=1S/C14H16N2O5/c1-7(2)9-5-8(6-10(12(9)18)13(19)20)16-4-3-11(17)15-14(16)21/h5-7,18H,3-4H2,1-2H3,(H,19,20)(H,15,17,21)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.38
- 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 · 22400482