Molecule card · MolClass #42684
17407495
17407495: 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
- 17407495Mitochondrial Fusion · compound_name
- MolClass ID
- 42684
- InChIKey
- WNIBSLPPWDJKLF-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c2ccc(cc2(nn1(CC)))C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C17H19N3O3/c1-3-20-17(22-4-2)14-8-7-12(10-15(14)19-20)16(21)18-11-13-6-5-9-23-13/h5-10H,3-4,11H2,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3occc3)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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.33
- 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 · 17407495