Molecule card · MolClass #26339
26660481
26660481: 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
- 26660481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26339
- InChIKey
- NATVVRFRJHJKDJ-UHFFFAOYSA-N
- Canonical SMILES
- OCCN1CNC(NC1)=S
- Standard InChI
- InChI=1S/C5H11N3OS/c9-2-1-8-3-6-5(10)7-4-8/h9H,1-4H2,(H2,6,7,10)
- Stored Murcko scaffold
- [CH]1NCNCN1
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.
- 2812-0067#24512
- CCCCCCCCCCCCN1CNC(=S)NC1#154457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.667
- 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 · 26660481