Molecule card · MolClass #28495
7977130
7977130: 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
- 7977130Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28495
- InChIKey
- ZOPPYFQJLCAPJV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(CCP(=O)(O)CN1CCOCC1)cn2
- Standard InChI
- InChI=1S/C13H21N2O3P/c1-12-2-3-13(10-14-12)4-9-19(16,17)11-15-5-7-18-8-6-15/h2-3,10H,4-9,11H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1cccc(c1)CCPCN2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.361
- 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 · 7977130