Molecule card · MolClass #49012
24830063
24830063: 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
- 24830063Mitochondrial Fusion · compound_name
- MolClass ID
- 49012
- InChIKey
- SRXDBRRKEJOXHX-NTEUORMPSA-N
- Canonical SMILES
- Cc2ccc(C=NNC(NC1CCCCC1)=S)s2
- Standard InChI
- InChI=1S/C13H19N3S2/c1-10-7-8-12(18-10)9-14-16-13(17)15-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,15,16,17)/b14-9+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]NC2CCCCC2
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.
- 24828165#49043
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 96.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.539
- 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 · 24830063