Molecule card · MolClass #49100
24825446
24825446: 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
- 24825446Mitochondrial Fusion · compound_name
- MolClass ID
- 49100
- InChIKey
- ATSAFZZESPWYCT-CPNJWEJPSA-N
- Canonical SMILES
- CCc3nnc(n3(N=Cc1ccc(cc1)N(C)c2ccccc2))S
- Standard InChI
- InChI=1S/C18H19N5S/c1-3-17-20-21-18(24)23(17)19-13-14-9-11-16(12-10-14)22(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,24)/b19-13+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccc(cc2)Nc3ccccc3)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.629
- 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 · 24825446