Molecule card · MolClass #42648
24834386
24834386: 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
- 24834386Mitochondrial Fusion · compound_name
- MolClass ID
- 42648
- InChIKey
- PYHHWEGRVRNGQT-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC3c4cccc(C(=O)O)c4(C(=O)N3(c2ccc(cc12)Cl))
- Standard InChI
- InChI=1S/C18H14ClNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]N3c4ccccc4CCC23
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.
- 7973641#42837
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.871
- 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 · 24834386