Molecule card · MolClass #30027
17508968
17508968: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17508968Antifungal Pump Inhibitors · compound_name17508968Mitochondrial Fusion · compound_name
- MolClass ID
- 30027
- InChIKey
- ABZADKJVLLTSOC-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nccn1S(=O)(=O)c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H11N3O4S/c1-2-11-12-6-7-13(11)19(17,18)10-5-3-4-9(8-10)14(15)16/h3-8H,2H2,1H3
- Stored Murcko scaffold
- n1ccn(Sc2ccccc2)c1
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
- 3
- 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
- 103.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17508968
Mitochondrial Fusion
Dataset #19 · 17508968