Molecule card · MolClass #26057
57264350
57264350: 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
- 57264350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26057
- InChIKey
- UHVCYSVOKPPTOH-XPCCGILXSA-N
- Canonical SMILES
- C=CCC(C)CC(=O)C(CCCN=[N+]=[N-])SOOc1ccccc1
- Standard InChI
- InChI=1S/C17H23N3O3S/c1-3-8-14(2)13-16(21)17(11-7-12-19-20-18)24-23-22-15-9-5-4-6-10-15/h3-6,9-10,14,17H,1,7-8,11-13H2,2H3/t14-,17?/m1/s1
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.725
- 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 · 57264350