Molecule card · MolClass #52058
4261897
4261897: 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
- 4261897Mitochondrial Fusion · compound_name
- MolClass ID
- 52058
- InChIKey
- CHERUBJRJGWGFE-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c3cc(Cc1ccccc1)sc3(NC(=O)c2ccco2)
- Standard InChI
- InChI=1S/C17H14N2O3S/c18-15(20)13-10-12(9-11-5-2-1-3-6-11)23-17(13)19-16(21)14-7-4-8-22-14/h1-8,10H,9H2,(H2,18,20)(H,19,21)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2sc(cc2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.736
- 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 · 4261897