Molecule card · MolClass #25606
26732478
26732478: 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
- 26732478Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25606
- InChIKey
- MYCWXDOZZQAKPG-YBLDIKQWSA-N
- Canonical SMILES
- CC2OP(=O)(Oc1ccccc1)C(O)C(O)C2(N=[N+]=[N-])
- Standard InChI
- InChI=1S/C11H14N3O5P/c1-7-9(13-14-12)10(15)11(16)20(17,18-7)19-8-5-3-2-4-6-8/h2-7,9-11,15-16H,1H3/t7-,9+,10-,11+,20?/m1/s1
- Stored Murcko scaffold
- O(c1ccccc1)P2OCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.275
- 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 · 26732478