Molecule card · MolClass #47175
24788680
24788680: 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
- 24788680Mitochondrial Fusion · compound_name
- MolClass ID
- 47175
- InChIKey
- CAQOKTIRQUEWAQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(NC(=O)CSc1nc(N)cc(O)n1)c2ccccc2
- Standard InChI
- InChI=1S/C15H16N4O4S/c1-23-14(22)13(9-5-3-2-4-6-9)18-12(21)8-24-15-17-10(16)7-11(20)19-15/h2-7,13H,8H2,1H3,(H,18,21)(H3,16,17,19,20)
- Stored Murcko scaffold
- n1cccnc1SC[CH]NCc2ccccc2
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
- 8
- 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
- 152.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.978
- 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 · 24788680