Molecule card · MolClass #52193
4243083
4243083: 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
- 4243083Mitochondrial Fusion · compound_name
- MolClass ID
- 52193
- InChIKey
- PNBKUALLLOJJCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)C2CCN(CC2)C(=O)c5cc3c(ccs3)n5(Cc4ccc(cc4)Cl)
- Standard InChI
- InChI=1S/C25H24ClN3O3S/c26-19-5-3-17(4-6-19)16-29-21-9-13-33-23(21)14-22(29)25(31)28-10-7-18(8-11-28)24(30)27-15-20-2-1-12-32-20/h1-6,9,12-14,18H,7-8,10-11,15-16H2,(H,27,30)
- Stored Murcko scaffold
- o1cccc1CN[CH]C2CCN([CH]c3cc4sccc4n3Cc5ccccc5)CC2
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.
No other molecules currently have this stored scaffold.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.996 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 · 4243083