Molecule card · MolClass #39348
4260233
4260233: 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
- 4260233Mitochondrial Fusion · compound_name
- MolClass ID
- 39348
- InChIKey
- NEAFIYZWBHTRRN-UHFFFAOYSA-N
- Canonical SMILES
- CC1=Nc3ccccc3(NC(=O)C1Sc2nnc(C)s2)
- Standard InChI
- InChI=1S/C13H12N4OS2/c1-7-11(20-13-17-16-8(2)19-13)12(18)15-10-6-4-3-5-9(10)14-7/h3-6,11H,1-2H3,(H,15,18)
- Stored Murcko scaffold
- n1nc(sc1)SC2C=Nc3ccccc3N[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.443
- 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 · 4260233