Molecule card · MolClass #39978
24814603
24814603: 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
- 24814603Mitochondrial Fusion · compound_name
- MolClass ID
- 39978
- InChIKey
- HNWCGHUBCAVSRB-CXUHLZMHSA-N
- Canonical SMILES
- CC2CCCC(C=Nc1ccc(cc1)C(=O)O)=C2(O)
- Standard InChI
- InChI=1S/C15H17NO3/c1-10-3-2-4-12(14(10)17)9-16-13-7-5-11(6-8-13)15(18)19/h5-10,17H,2-4H2,1H3,(H,18,19)/b16-9+
- Stored Murcko scaffold
- N(=CC1=CCCCC1)c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.316
- 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 · 24814603