Molecule card · MolClass #46730
4248304
4248304: 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
- 4248304Mitochondrial Fusion · compound_name
- MolClass ID
- 46730
- InChIKey
- VXBGEJVDBYJUGD-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nc(nn1C(c2ccccn2)C=3(C(N)=O))SCc4ccccc4Cl
- Standard InChI
- InChI=1S/C19H17ClN6OS/c1-11-15(17(21)27)16(14-8-4-5-9-22-14)26-18(23-11)24-19(25-26)28-10-12-6-2-3-7-13(12)20/h2-9,16H,10H2,1H3,(H2,21,27)(H,23,24,25)
- Stored Murcko scaffold
- n1ccccc1C2C=CNc3nc(nn32)SCc4ccccc4
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
- 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
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.898 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.419
- 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 · 4248304