Molecule card · MolClass #25823
17504043
17504043: 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
- 17504043Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25823
- InChIKey
- FLFNKEWNZOUJJU-KCJUWKMLSA-N
- Canonical SMILES
- Cc1ccc2c(c1)C(O)CC(C)N2(N=O)
- Standard InChI
- InChI=1S/C11H14N2O2/c1-7-3-4-10-9(5-7)11(14)6-8(2)13(10)12-15/h3-5,8,11,14H,6H2,1-2H3/t8-,11+/m1/s1
- Stored Murcko scaffold
- c1ccc2c(c1)NCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.857
- 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 · 17504043