Molecule card · MolClass #52345
861865
861865: 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
- 861865Mitochondrial Fusion · compound_name
- MolClass ID
- 52345
- InChIKey
- YYMKVZDPEVQRDY-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc2nc3ccccc3(nc2(NCc1ccco1)))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C19H15ClN4O3S/c20-13-7-9-15(10-8-13)28(25,26)24-19-18(21-12-14-4-3-11-27-14)22-16-5-1-2-6-17(16)23-19/h1-11H,12H2,(H,21,22)(H,23,24)
- Stored Murcko scaffold
- n1c2ccccc2nc(NCc3occc3)c1NSc4ccccc4
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
- 6
- 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
- 105.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.867 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.786
- 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 · 861865