Molecule card · MolClass #49869
22414629
22414629: 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
- 22414629Mitochondrial Fusion · compound_name
- MolClass ID
- 49869
- InChIKey
- ZGCPVJXUYQQPPT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N=NC=2C(C)=NN(C(N)=S)C=2(O)
- Standard InChI
- InChI=1S/C13H15N5OS/c1-7-4-5-10(6-8(7)2)15-16-11-9(3)17-18(12(11)19)13(14)20/h4-6,19H,1-3H3,(H2,14,20)
- Stored Murcko scaffold
- [N]1N=CC(N=Nc2ccccc2)=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.17
- 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 · 22414629