Molecule card · MolClass #36926
24823733
24823733: 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
- 24823733Mitochondrial Fusion · compound_name
- MolClass ID
- 36926
- InChIKey
- ISCIEXGQHZZFNE-UHFFFAOYSA-N
- Canonical SMILES
- C#CCSc1nc(N)c3c(n1)OC(N)=C(C#N)C3(c2cccnc2)
- Standard InChI
- InChI=1S/C16H12N6OS/c1-2-6-24-16-21-13(18)12-11(9-4-3-5-20-8-9)10(7-17)14(19)23-15(12)22-16/h1,3-5,8,11H,6,19H2,(H2,18,21,22)
- Stored Murcko scaffold
- n1cnc2OC=CC(c3cnccc3)c2c1
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.
- 24823711#37349
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 149.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 24823733