Molecule card · MolClass #31260
24831897
24831897: 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
- 24831897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31260
- InChIKey
- VSDGPCXFHHZRAM-UHFFFAOYSA-N
- Canonical SMILES
- C=Cn1ccnc1P(c2ccc(cc2)Cl)(c3nccn3(C=C))=S
- Standard InChI
- InChI=1S/C16H14ClN4PS/c1-3-20-11-9-18-15(20)22(23,14-7-5-13(17)6-8-14)16-19-10-12-21(16)4-2/h3-12H,1-2H2
- Stored Murcko scaffold
- n1cc[nH]c1P(c2ccccc2)c3ncc[nH]3
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.
- 3713494#45170
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.803 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.084
- 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 · 24831897