Molecule card · MolClass #42854
24820960
24820960: 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
- 24820960Mitochondrial Fusion · compound_name
- MolClass ID
- 42854
- InChIKey
- NZHPNKSUVUDEED-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)nc(NC(=O)C(C)Sc1nc(N)cc(O)n1)s2
- Standard InChI
- InChI=1S/C14H17N5O4S2/c1-4-23-12(22)10-6(2)16-13(25-10)19-11(21)7(3)24-14-17-8(15)5-9(20)18-14/h5,7H,4H2,1-3H3,(H,16,19,21)(H3,15,17,18,20)
- Stored Murcko scaffold
- n1cccnc1SC[CH]Nc2nccs2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 193.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.665
- 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 · 24820960