Molecule card · MolClass #31725
89854521
89854521: 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
- 89854521Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31725
- InChIKey
- BMMCFRSRLQEPHE-CRAIPNDOSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)C2=C(CO)CSC3C(NC(=O)Cc1ccccc1)C(=O)N23
- Standard InChI
- InChI=1S/C20H24N2O5S/c1-20(2,3)27-19(26)16-13(10-23)11-28-18-15(17(25)22(16)18)21-14(24)9-12-7-5-4-6-8-12/h4-8,15,18,23H,9-11H2,1-3H3,(H,21,24)/t15-,18-/m1/s1
- Stored Murcko scaffold
- S1CC=CN2[CH]C(N[CH]Cc3ccccc3)C12
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.
- LOPAC 00774#548
- LOPAC 00789#1143
- Cephalexin monohydrate#1663
- Cefaclor#1687
- Cefadroxil#1769
- 194216#9628
- 40958#9682
- 103699053#25368
- O.CC1CSC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C=1C(O)=O#155367
- O.NC(C(=O)NC1C2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1#155382
- CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#155440
- CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O#156126
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.616
- 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 · 89854521