Molecule card · MolClass #49177
24819646
24819646: 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
- 24819646Mitochondrial Fusion · compound_name
- MolClass ID
- 49177
- InChIKey
- TXZHGHRBIZLEKV-UHFFFAOYSA-N
- Canonical SMILES
- OC(CNCc1ccc(cc1)Cl)(c2ccccc2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C21H19ClFNO/c22-19-10-6-16(7-11-19)14-24-15-21(25,17-4-2-1-3-5-17)18-8-12-20(23)13-9-18/h1-13,24-25H,14-15H2
- Stored Murcko scaffold
- c1ccc(cc1)CNCC(c2ccccc2)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.984
- 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 · 24819646