Molecule card · MolClass #31588
26728660
26728660: 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
- 26728660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31588
- InChIKey
- MQPHKOJPNZZQFE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)c1ccc2OCCc2(c1))C(C)(C)C
- Standard InChI
- InChI=1S/C14H19NO2/c1-14(2,3)15(4)13(16)11-5-6-12-10(9-11)7-8-17-12/h5-6,9H,7-8H2,1-4H3
- Stored Murcko scaffold
- O1c2ccccc2CC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.63
- 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 · 26728660