Molecule card · MolClass #29396
845123
845123: 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
- 845123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29396
- InChIKey
- PKSVLKGIROYRDK-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)NP(=O)(N1)Oc2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C14H13N2O3P/c1-10-8-14(17)16-20(18,15-10)19-13-7-6-11-4-2-3-5-12(11)9-13/h2-9H,1H3,(H2,15,16,17,18)
- Stored Murcko scaffold
- O(c1ccc2ccccc2c1)P3N[CH]C=CN3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.406
- 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 · 845123