Molecule card · MolClass #25785
26666200
26666200: 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
- 26666200Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25785
- InChIKey
- GPSUAJQCQQKPEX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1N(CCN1[N+](=O)[O-])c2nncs2
- Standard InChI
- InChI=1S/C5H5N5O3S/c11-5-8(4-7-6-3-14-4)1-2-9(5)10(12)13/h3H,1-2H2
- Stored Murcko scaffold
- n1nc(sc1)N2[CH][N]CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.865
- 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 · 26666200