Molecule card · MolClass #32620
49665034
49665034: 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
- 49665034Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32620
- InChIKey
- GUOBPKKETPZNNY-BOPFTXTBSA-N
- Canonical SMILES
- COc2cc3CCN=C(C=C(O)c1ccccc1(F))c3(cc2(OC))
- Standard InChI
- InChI=1S/C19H18FNO3/c1-23-18-9-12-7-8-21-16(14(12)10-19(18)24-2)11-17(22)13-5-3-4-6-15(13)20/h3-6,9-11,22H,7-8H2,1-2H3/b17-11-
- Stored Murcko scaffold
- N1=C(C=Cc2ccccc2)c3ccccc3CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.544
- 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 · 49665034