Molecule card · MolClass #48251
4257415
4257415: 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
- 4257415Mitochondrial Fusion · compound_name
- MolClass ID
- 48251
- InChIKey
- VPWSGHUZTRPPSV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)Cn3cc(C(=O)C1CC1)c2ccccc23
- Standard InChI
- InChI=1S/C14H13NO3/c16-13(17)8-15-7-11(14(18)9-5-6-9)10-3-1-2-4-12(10)15/h1-4,7,9H,5-6,8H2,(H,16,17)
- Stored Murcko scaffold
- c1ccc2c(c[nH]c2c1)[CH]C3CC3
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.
- 848688#47792
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.862
- 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 · 4257415