Molecule card · MolClass #40975
17506345
17506345: 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
- 17506345Mitochondrial Fusion · compound_name
- MolClass ID
- 40975
- InChIKey
- UVIFIGNKPQXKFU-PDGQHHTCSA-N
- Canonical SMILES
- CC3=C(NC(=O)C(O)=CC(=O)c1ccc(cc1)Cl)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C21H18ClN3O4/c1-13-19(21(29)25(24(13)2)16-6-4-3-5-7-16)23-20(28)18(27)12-17(26)14-8-10-15(22)11-9-14/h3-12,27H,1-2H3,(H,23,28)/b18-12-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=C[CH]NC2=CNN([CH]2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.473
- 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 · 17506345