Molecule card · MolClass #45217
4256587
4256587: 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
- 4256587Mitochondrial Fusion · compound_name
- MolClass ID
- 45217
- InChIKey
- SZGMOQARKQJZSW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c(C)c3(CN1C(=O)c2ccccc2(C1(=O))))S(=O)(=O)N(C)C
- Standard InChI
- InChI=1S/C16H18N4O4S/c1-10-14(11(2)20(17-10)25(23,24)18(3)4)9-19-15(21)12-7-5-6-8-13(12)16(19)22/h5-8H,9H2,1-4H3
- Stored Murcko scaffold
- n1cc(c[nH]1)Cn2cc3ccccc3c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.952
- 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 · 4256587