Molecule card · MolClass #43717
4258732
4258732: 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
- 4258732Mitochondrial Fusion · compound_name
- MolClass ID
- 43717
- InChIKey
- NSUFDDBQLKSSIN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)nc1n2(ccs1)
- Standard InChI
- InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)10-9-11(7)4-5-14-9/h4-5H,3H2,1-2H3
- Stored Murcko scaffold
- n1ccn2ccsc12
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
- 3
- 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
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 4258732