Molecule card · MolClass #26261
14740114
14740114: 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
- 14740114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26261
- InChIKey
- QMLCZZGLTMCTOV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c2ccc(Cn1c(C)cc(C)[n+]1(C))o2
- Standard InChI
- InChI=1S/C13H17N2O3/c1-9-7-10(2)15(14(9)3)8-11-5-6-12(18-11)13(16)17-4/h5-7H,8H2,1-4H3/q+1
- Stored Murcko scaffold
- o1cccc1Cn2ccc[nH+]2
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
- 48.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.962
- 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 · 14740114