Molecule card · MolClass #34483
47197177
47197177: 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
- 47197177Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34483
- InChIKey
- SQPRLPNPFVIRMS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2oc(c(C)c2(c1))C(=O)N3CCC(O)(CC3)c4cccc(c4)C(F)(F)F
- Standard InChI
- InChI=1S/C23H22F3NO3/c1-14-6-7-19-18(12-14)15(2)20(30-19)21(28)27-10-8-22(29,9-11-27)16-4-3-5-17(13-16)23(24,25)26/h3-7,12-13,29H,8-11H2,1-2H3
- Stored Murcko scaffold
- o1c(cc2ccccc12)[CH]N3CCC(c4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · 47197177