Molecule card · MolClass #27584
22414624
22414624: 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
- 22414624Antifungal Pump Inhibitors · compound_name22414624Mitochondrial Fusion · compound_name
- MolClass ID
- 27584
- InChIKey
- YWHNQFLXKVFHTO-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)c1c(ncn1(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H9N3O4S/c1-3-14(12,13)6-5(9(10)11)7-4-8(6)2/h4H,3H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]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.
- LOPAC 00758#169
- LOPAC 00104#247
- LOPAC 00117#510
- LOPAC 00118#537
- LOPAC 00943#545
- LOPAC 00969#551
- LOPAC 00119#559
- LOPAC 00125#584
- LOPAC 00150#689
- LOPAC 01069#761
- LOPAC 01284#1170
- cimetidine#1270
- Cimetidine#1307
- Tinidazole#1361
- Metronidazole#1477
- Ornidazole#1581
- Carcinine#1640
- Dacarbazine#1759
- Methimazole#1813
- Etanidazole#1841
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.53
- 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 · 22414624
Mitochondrial Fusion
Dataset #19 · 22414624