Molecule card · MolClass #33385
14728235
14728235: 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
- 14728235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33385
- InChIKey
- IUBDUFWHBLHWHU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(c1ccc(F)cc1)C4=NC(C)=C(C(=O)OC)C(c2cccs2)N34
- Standard InChI
- InChI=1S/C21H19FN4O4S/c1-4-30-20(28)18-24-26(14-9-7-13(22)8-10-14)21-23-12(2)16(19(27)29-3)17(25(18)21)15-6-5-11-31-15/h5-11,17H,4H2,1-3H3
- Stored Murcko scaffold
- N=1C=CC(c2sccc2)N3C=NN(c4ccccc4)C13
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.636
- 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 · 14728235