Molecule card · MolClass #33815
26661049
26661049: 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
- 26661049Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33815
- InChIKey
- PQDXZFSCGCGOFN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C1CCc2c(C1)sc3nc(nc(N)c23)SCC(=O)O
- Standard InChI
- InChI=1S/C16H21N3O2S2/c1-16(2,3)8-4-5-9-10(6-8)23-14-12(9)13(17)18-15(19-14)22-7-11(20)21/h8H,4-7H2,1-3H3,(H,20,21)(H2,17,18,19)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCCC3
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.
- 1915669#12784
- 2063547#14711
- 1583395#14829
- 1943579#15472
- 24824287#26592
- 14730375#33721
- 24830580#49022
- CCOC(=O)CC(=O)CSc1ncnc2sc3CCCCc3c12#151053
- OCCNC(=O)CSC1=Nc2sc3CCCCc3c2C(=O)N1CC=C#151182
- CC1CCc2sc3N=C(SCC=C)N(CC=C)C(=O)c3c2C1#151236
- CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(N)=O#152479
- C=CCNC(=S)NNc1ncnc2sc3CCCCc3c12#152509
- CN(C)C=NN1C(C)=Nc2sc3CCCCc3c2C1=O#153341
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.248
- 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 · 26661049