Molecule card · MolClass #42438
24839034
24839034: 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
- 24839034Mitochondrial Fusion · compound_name
- MolClass ID
- 42438
- InChIKey
- VTODCKGLXNORCM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc3nnc(SCC1=CC(=O)N2C=CSC2(=N1))s3
- Standard InChI
- InChI=1S/C12H13N5OS3/c1-7(2)13-10-15-16-12(21-10)20-6-8-5-9(18)17-3-4-19-11(17)14-8/h3-5,7H,6H2,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1nc(sc1)SCC=2N=C3SC=CN3[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.219
- 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 · 24839034