Molecule card · MolClass #48113
4255941
4255941: 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
- 4255941Mitochondrial Fusion · compound_name
- MolClass ID
- 48113
- InChIKey
- BQFSDRTVPIZZRB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C3C=C(Nc2nc(nn23)NS(C)(=O)=O)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C19H18ClN5O3S/c1-28-17-6-4-3-5-14(17)16-11-15(12-7-9-13(20)10-8-12)21-19-22-18(23-25(16)19)24-29(2,26)27/h3-11,16H,1-2H3,(H2,21,22,23,24)
- Stored Murcko scaffold
- n1cnn2c1NC(=CC2c3ccccc3)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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.898 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.485
- 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 · 4255941