Molecule card · MolClass #29342
56315387
56315387: 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
- 56315387Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29342
- InChIKey
- PLWCDKXAYPLQSE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))C(=O)C(C)OC(=O)Cc2nnc(O)c3ccccc23
- Standard InChI
- InChI=1S/C21H20N2O4/c1-12-8-9-15(10-13(12)2)20(25)14(3)27-19(24)11-18-16-6-4-5-7-17(16)21(26)23-22-18/h4-10,14H,11H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]OC[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.126
- 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 · 56315387