Molecule card · MolClass #25496
49678877
49678877: 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
- 49678877Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25496
- InChIKey
- VBPFCBKRMCNEGZ-IWQZZHSRSA-N
- Canonical SMILES
- [N-]=[N+]=NCCC=CC1NS(=O)(=O)OCC1(O)
- Standard InChI
- InChI=1S/C7H12N4O4S/c8-11-9-4-2-1-3-6-7(12)5-15-16(13,14)10-6/h1,3,6-7,10,12H,2,4-5H2/b3-1-
- Stored Murcko scaffold
- O1SNCCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.576
- 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 · 49678877