Molecule card · MolClass #45430
4264250
4264250: 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
- 4264250Mitochondrial Fusion · compound_name
- MolClass ID
- 45430
- InChIKey
- BGDDHMHJHBCPSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)SCc2ccc(o2)C(=O)O)c3ccccc3
- Standard InChI
- InChI=1S/C17H14N2O3S/c1-11-9-14(12-5-3-2-4-6-12)19-17(18-11)23-10-13-7-8-15(22-13)16(20)21/h2-9H,10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1ccc(nc1SCc2occc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.674
- 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 · 4264250