Molecule card · MolClass #34903
22405123
22405123: 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
- 22405123Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34903
- InChIKey
- SQPYKOKJWNDWRA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)COC(=O)c1ccccc1N3C(=O)C4C2CCC(C2)C4(C3(=O))
- Standard InChI
- InChI=1S/C20H23NO4/c1-11(2)10-25-20(24)14-5-3-4-6-15(14)21-18(22)16-12-7-8-13(9-12)17(16)19(21)23/h3-6,11-13,16-17H,7-10H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3C([CH]2)C4CCC3C4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.243
- 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 · 22405123