Molecule card · MolClass #52060
4261671
4261671: 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
- 4261671Mitochondrial Fusion · compound_name
- MolClass ID
- 52060
- InChIKey
- BJZZFCRTYQYBTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)N2CCOCC2)c3cccs3
- Standard InChI
- InChI=1S/C15H16N2O2S/c18-15(14-5-2-10-20-14)16-12-3-1-4-13(11-12)17-6-8-19-9-7-17/h1-5,10-11H,6-9H2,(H,16,18)
- Stored Murcko scaffold
- O1CCN(c2cccc(c2)N[CH]c3sccc3)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.984
- 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 · 4261671