Molecule card · MolClass #50715
17504363
17504363: 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
- 17504363Mitochondrial Fusion · compound_name
- MolClass ID
- 50715
- InChIKey
- PPFSIISDLIQSBY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN3C(=Nc1ccc(cc1C3(c2ccccc2))Cl)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C23H18Cl2N2O2/c1-29-21(28)14-27-22(15-5-3-2-4-6-15)19-13-18(25)11-12-20(19)26-23(27)16-7-9-17(24)10-8-16/h2-13,22H,14H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2C(NC1c3ccccc3)c4ccccc4
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.
- 17504362#50720
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.24
- 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 · 17504363