Molecule card · MolClass #30688
22409639
22409639: 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
- 22409639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30688
- InChIKey
- VQCULKQPKGGVPG-UHFFFAOYSA-N
- Canonical SMILES
- CC[n+]1ccn(C)c1P(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C18H20N2P/c1-3-20-15-14-19(2)18(20)21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15H,3H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)P(c2ccccc2)c3[nH]cc[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.578
- 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 · 22409639