Molecule card · MolClass #35113
17503772
17503772: 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
- 17503772Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35113
- InChIKey
- ZNSQBTBEQOALTN-UVTDQMKNSA-N
- Canonical SMILES
- O=C3OC(=NC3(=Cc1ccc(o1)c2cccc(c2)C(F)(F)F))c4ccco4
- Standard InChI
- InChI=1S/C19H10F3NO4/c20-19(21,22)12-4-1-3-11(9-12)15-7-6-13(26-15)10-14-18(24)27-17(23-14)16-5-2-8-25-16/h1-10H/b14-10-
- Stored Murcko scaffold
- N=1C([CH]OC1c2occc2)=Cc3oc(cc3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.056
- 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 · 17503772