Molecule card · MolClass #41450
17415492
17415492: 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
- 17415492Mitochondrial Fusion · compound_name
- MolClass ID
- 41450
- InChIKey
- VUFTVPHORDBSMC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NN2C(=O)C3CCC(C)(C2(=O))C3(C)(C)
- Standard InChI
- InChI=1S/C18H22N2O4/c1-17(2)13-9-10-18(17,3)16(23)20(15(13)22)19-14(21)11-5-7-12(24-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2[CH]C3CCC([CH]2)C3
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.
- 17503873#38991
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.211
- 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 · 17415492