Molecule card · MolClass #47300
843556
843556: 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
- 843556Mitochondrial Fusion · compound_name
- MolClass ID
- 47300
- InChIKey
- BTMWJMMBDIDCGN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc1nnc(NCC(=O)OC(C)C)c(O)n1
- Standard InChI
- InChI=1S/C12H18N4O5S/c1-4-20-9(18)6-22-12-14-11(19)10(15-16-12)13-5-8(17)21-7(2)3/h7H,4-6H2,1-3H3,(H,13,15)(H,14,16,19)
- Stored Murcko scaffold
- n1nccnc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.302
- 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 · 843556