Molecule card · MolClass #43900
24806513
24806513: 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
- 24806513Mitochondrial Fusion · compound_name
- MolClass ID
- 43900
- InChIKey
- VFMXOJLDGJRYIJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(=O)CC2(O)(C(=O)Nc1ccccc12)
- Standard InChI
- InChI=1S/C14H17NO3/c1-9(2)7-10(16)8-14(18)11-5-3-4-6-12(11)15-13(14)17/h3-6,9,18H,7-8H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.305
- 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 · 24806513