Molecule card · MolClass #42754
24787846
24787846: 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
- 24787846Mitochondrial Fusion · compound_name
- MolClass ID
- 42754
- InChIKey
- VXRTUXGMCSLHLX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN2C(=O)C3C1C=CC(C1)C3(C2(=O)))C(O)c4ccccc4
- Standard InChI
- InChI=1S/C17H16N2O4/c20-14(9-4-2-1-3-5-9)15(21)18-19-16(22)12-10-6-7-11(8-10)13(12)17(19)23/h1-7,10-14,20H,8H2,(H,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]NN2[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.165
- 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 · 24787846