Molecule card · MolClass #29755
3712125
3712125: 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
- 3712125Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29755
- InChIKey
- JQHOTAKJQTZBSO-IOIYAODCSA-N
- Canonical SMILES
- CC(=N)C(C#N)=C(O)COC(=O)C1Cc2ccccc2(CN1S(C)(=O)=O)
- Standard InChI
- InChI=1S/C17H19N3O5S/c1-11(19)14(8-18)16(21)10-25-17(22)15-7-12-5-3-4-6-13(12)9-20(15)26(2,23)24/h3-6,15,19,21H,7,9-10H2,1-2H3/b16-14+,19-11?
- Stored Murcko scaffold
- c1ccc2c(c1)CNCC2
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 00040#280
- Salsolinol hydrobromide#1572
- Debrisoquin sulfate#1633
- Isoquinoline, 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydro, hydrochloride#1731
- 37597-20-9#2870
- 91-21-4#6767
- 6604742#9781
- 3187210#14326
- 1543973#16551
- ZINC20398300#23740
- HMDB01189#23982
- HMDB05199#24161
- HMDB06468#24193
- 24827139#27878
- 24804424#30019
- 22411850#35806
- 850378#37508
- 842954#38761
- 864779#42309
- Br.CC1NCCc2cc(O)c(O)cc12#155309
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.901
- 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 · 3712125