Molecule card · MolClass #34052
17432429
17432429: 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
- 17432429Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34052
- InChIKey
- RHWVPNSWQJSSNG-UHFFFAOYSA-N
- Canonical SMILES
- CP(C)(=O)CCP(=O)(c1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C16H20O2P2/c1-19(2,17)13-14-20(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)Pc2ccccc2
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.
- 14732721#51673
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
- 53.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.042
- 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 · 17432429