Molecule card · MolClass #45406
4258490
4258490: 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
- 4258490Mitochondrial Fusion · compound_name
- MolClass ID
- 45406
- InChIKey
- YGUYSFZWEBGKDL-UHFFFAOYSA-N
- Canonical SMILES
- CCSc3nc1ccccc1n3(Cc2nc(N)nc(n2)N(C)C)
- Standard InChI
- InChI=1S/C15H19N7S/c1-4-23-15-17-10-7-5-6-8-11(10)22(15)9-12-18-13(16)20-14(19-12)21(2)3/h5-8H,4,9H2,1-3H3,(H2,16,18,19,20)
- Stored Murcko scaffold
- n1cnc(nc1)Cn2cnc3ccccc32
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
- 111.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.255
- 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 · 4258490