Molecule card · MolClass #25625
14744268
14744268: 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
- 14744268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25625
- InChIKey
- FLAKOFDOODNDHM-UHFFFAOYSA-N
- Canonical SMILES
- CCn1c3ccccc3([n+]c1P(=O)([O-])c2ccccc2)
- Standard InChI
- InChI=1S/C15H15N2O2P/c1-2-17-14-11-7-6-10-13(14)16-15(17)20(18,19)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)Pc2[nH]c3ccccc3[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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.501
- 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 · 14744268