Molecule card · MolClass #39332
4241542
4241542: 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
- 4241542Mitochondrial Fusion · compound_name
- MolClass ID
- 39332
- InChIKey
- MBZZLGODMUWKOD-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)S(=O)(=O)c2nnn3c4ccccc4(c(O)nc23)
- Standard InChI
- InChI=1S/C17H14N4O3S/c1-2-11-7-9-12(10-8-11)25(23,24)17-15-18-16(22)13-5-3-4-6-14(13)21(15)20-19-17/h3-10H,2H2,1H3,(H,18,22)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1Sc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.826
- 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 · 4241542