Molecule card · MolClass #40460
24811371
24811371: 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
- 24811371Mitochondrial Fusion · compound_name
- MolClass ID
- 40460
- InChIKey
- YGHPXWCLUHMOKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN1C(=O)C2C4C=CC(C2(C1(=O)))C34(CC3))c5cccnc5
- Standard InChI
- InChI=1S/C17H15N3O3/c21-14(9-2-1-7-18-8-9)19-20-15(22)12-10-3-4-11(13(12)16(20)23)17(10)5-6-17/h1-4,7-8,10-13H,5-6H2,(H,19,21)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NN2[CH]C3C([CH]2)C4C=CC3C54CC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.866
- 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 · 24811371