Molecule card · MolClass #45388
3715010
3715010: 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
- 3715010Mitochondrial Fusion · compound_name
- MolClass ID
- 45388
- InChIKey
- HRMOAPIJRHILKR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cccc(c1)NS(=O)(=O)c2ccc3nnn(O)c3(c2)
- Standard InChI
- InChI=1S/C13H10N4O5S/c18-13(19)8-2-1-3-9(6-8)15-23(21,22)10-4-5-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)
- Stored Murcko scaffold
- n1nc2ccc(SNc3ccccc3)cc2[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.822
- 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 · 3715010