Molecule card · MolClass #27506
26666399
26666399: 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
- 26666399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27506
- InChIKey
- OPGVYCMZBAGJPD-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccccc1SN2CCOCC2
- Standard InChI
- InChI=1S/C10H12N2O3S/c13-12(14)9-3-1-2-4-10(9)16-11-5-7-15-8-6-11/h1-4H,5-8H2
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)CC1
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
- 2
- 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
- 80.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.823
- 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 · 26666399