Molecule card · MolClass #26116
14738760
14738760: 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
- 14738760Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26116
- InChIKey
- GKHDHVHQXIRLLS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)C2=[N+]([O-])C(C)N(O)C2(C)(C)
- Standard InChI
- InChI=1S/C11H16N2O3/c1-7-5-6-9(16-7)10-11(3,4)13(15)8(2)12(10)14/h5-6,8,15H,1-4H3
- Stored Murcko scaffold
- o1cccc1C2=[NH+]CNC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.001
- 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 · 14738760