Molecule card · MolClass #27779
24831898
24831898: 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
- 24831898Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27779
- InChIKey
- ILLLJOJMFCCLMY-UHFFFAOYSA-N
- Canonical SMILES
- C=Cn1ccnc1P(O)(c2nc(C)c(CCOC(C)=O)s2)=S
- Standard InChI
- InChI=1S/C13H16N3O3PS2/c1-4-16-7-6-14-12(16)20(18,21)13-15-9(2)11(22-13)5-8-19-10(3)17/h4,6-7H,1,5,8H2,2-3H3,(H,18,21)
- Stored Murcko scaffold
- n1ccsc1Pc2ncc[nH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.774
- 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 · 24831898