Molecule card · MolClass #39204
24812991
24812991: 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
- 24812991Mitochondrial Fusion · compound_name
- MolClass ID
- 39204
- InChIKey
- ZXUQSUHMKSHEMI-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)CN3N=Nc2c(cc(c1ccccc1)s2)C3(=O)
- Standard InChI
- InChI=1S/C14H11N3O2S/c1-9(18)8-17-14(19)11-7-12(20-13(11)15-16-17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1ncc2cc(sc2n1)-c3ccccc3
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.
- 24812936#30124
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.728
- 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 · 24812991