Molecule card · MolClass #30229
26726733
26726733: 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
- 26726733Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30229
- InChIKey
- MCEIQQALINQHMV-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(cc3(C(=O)NCc1cc(F)cc2COCOc12))C(C)(C)C
- Standard InChI
- InChI=1S/C18H22FN3O3/c1-18(2,3)15-7-14(22(4)21-15)17(23)20-8-11-5-13(19)6-12-9-24-10-25-16(11)12/h5-7H,8-10H2,1-4H3,(H,20,23)
- Stored Murcko scaffold
- n1ccc([CH]NCc2cccc3c2OCOC3)[nH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.364
- 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 · 26726733