Molecule card · MolClass #48058
17407100
17407100: 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
- 17407100Mitochondrial Fusion · compound_name
- MolClass ID
- 48058
- InChIKey
- QJFUPNCWTKRSMK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)NC(=O)CC2Nc4cccc3cccc(NC2(=O))c34
- Standard InChI
- InChI=1S/C22H20N4O3/c1-13(27)23-15-8-10-16(11-9-15)24-20(28)12-19-22(29)26-18-7-3-5-14-4-2-6-17(25-19)21(14)18/h2-11,19,25H,12H2,1H3,(H,23,27)(H,24,28)(H,26,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CC2[CH]Nc3cccc4cccc(N2)c43
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.761
- 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 · 17407100