Molecule card · MolClass #32081
4249014
4249014: 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
- 4249014Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32081
- InChIKey
- HYPDLVTYLQRSGS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)=NC(Nc1nccs1)(C=2(O))C(F)(F)F
- Standard InChI
- InChI=1S/C12H12F3N3O3S/c1-3-21-9(20)7-6(2)17-11(8(7)19,12(13,14)15)18-10-16-4-5-22-10/h4-5,19H,3H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- n1ccsc1NC2N=CC=C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.726
- 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 · 4249014