Molecule card · MolClass #25885
14728226
14728226: 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
- 14728226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25885
- InChIKey
- RQBQSJJITDZPIH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C[n+]2c(C)ccc1CCCc12
- Standard InChI
- InChI=1S/C13H18NO2/c1-3-16-13(15)9-14-10(2)7-8-11-5-4-6-12(11)14/h7-8H,3-6,9H2,1-2H3/q+1
- Stored Murcko scaffold
- c1c[nH+]c2c(c1)CCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.02
- 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 · 14728226