Molecule card · MolClass #45051
17407477
17407477: 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
- 17407477Mitochondrial Fusion · compound_name
- MolClass ID
- 45051
- InChIKey
- GNWYQOUTBAIIPR-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc1c2ccc(cc2(nn1(C)))C(=O)NC4CCCc3ccccc34
- Standard InChI
- InChI=1S/C22H23N3O2/c1-3-13-27-22-18-12-11-16(14-20(18)24-25(22)2)21(26)23-19-10-6-8-15-7-4-5-9-17(15)19/h3-5,7,9,11-12,14,19H,1,6,8,10,13H2,2H3,(H,23,26)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NC3c4ccccc4CCC3)cc12
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.
- 17407339#43129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.278
- 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 · 17407477