Molecule card · MolClass #26079
49677181
49677181: 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
- 49677181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26079
- InChIKey
- YSZZOQBXFZDODB-UHFFFAOYSA-O
- Canonical SMILES
- OC(COC1CCCCC1)C[N+]2CCCCC2
- Standard InChI
- InChI=1S/C14H27NO2/c16-13(11-15-9-5-2-6-10-15)12-17-14-7-3-1-4-8-14/h13-14,16H,1-12H2/p+1
- Stored Murcko scaffold
- O(CCC[NH+]1CCCCC1)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.734
- 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 · 49677181