Molecule card · MolClass #28164
860638
860638: 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
- 860638Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28164
- InChIKey
- JEIUEGUEQPISEY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2CCC(C)CC2(OP(N)(=O)c1ccccc1)
- Standard InChI
- InChI=1S/C16H26NO2P/c1-12(2)15-10-9-13(3)11-16(15)19-20(17,18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H2,17,18)
- Stored Murcko scaffold
- O(Pc1ccccc1)C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.363
- 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 · 860638