Molecule card · MolClass #40777
24827653
24827653: 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
- 24827653Mitochondrial Fusion · compound_name
- MolClass ID
- 40777
- InChIKey
- JQTWRFZIZVVMRG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC(=O)CSc2nnc1ccccn12
- Standard InChI
- InChI=1S/C12H16N4OS/c1-9(2)7-13-11(17)8-18-12-15-14-10-5-3-4-6-16(10)12/h3-6,9H,7-8H2,1-2H3,(H,13,17)
- Stored Murcko scaffold
- n1nc2ccccn2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.512
- 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 · 24827653