Molecule card · MolClass #31847
49647716
49647716: 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
- 49647716Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31847
- InChIKey
- XGICBRQJRLPVNY-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=CC(=O)Oc3c(CNCc1ccccc1(F))c(O)c(cc23)Cl
- Standard InChI
- InChI=1S/C19H17ClFNO3/c1-2-11-7-17(23)25-19-13(11)8-15(20)18(24)14(19)10-22-9-12-5-3-4-6-16(12)21/h3-8,22,24H,2,9-10H2,1H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cccc(c12)CNCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.658
- 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 · 49647716