Molecule card · MolClass #31070
3716755
3716755: 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
- 3716755Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31070
- InChIKey
- OUPWONPHKPKUTB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1c(F)c(F)c(F)c(F)c1(F))OC24(CC3CC(C2)C(=O)C(C3)C4)
- Standard InChI
- InChI=1S/C18H15F5O3/c19-12-10(13(20)15(22)16(23)14(12)21)3-11(24)26-18-4-7-1-8(5-18)17(25)9(2-7)6-18/h7-9H,1-6H2
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C23CC4[CH]C(CC(C4)C2)C3
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
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.373
- 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 · 3716755