Molecule card · MolClass #45138
17407067
17407067: 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
- 17407067Mitochondrial Fusion · compound_name
- MolClass ID
- 45138
- InChIKey
- ZEJNUSBFVNAFAG-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nc1cc(ccc1c2(OC))C(=O)NCc3ccc(C)cc3
- Standard InChI
- InChI=1S/C20H23N3O2/c1-4-11-23-20(25-3)17-10-9-16(12-18(17)22-23)19(24)21-13-15-7-5-14(2)6-8-15/h5-10,12H,4,11,13H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3ccccc3)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
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.005
- 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 · 17407067