Molecule card · MolClass #30086
26726626
26726626: 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
- 26726626Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30086
- InChIKey
- HUJXBWDVCSAXGT-UDWIEESQSA-N
- Canonical SMILES
- COC(=O)c2c(NN=C(C#N)S(=O)(=O)c1ccccn1)c(c(SC)s2)S(=O)(=O)C(C)C
- Standard InChI
- InChI=1S/C17H18N4O6S4/c1-10(2)30(23,24)15-13(14(16(22)27-3)29-17(15)28-4)21-20-12(9-18)31(25,26)11-7-5-6-8-19-11/h5-8,10,21H,1-4H3/b20-12+
- Stored Murcko scaffold
- N(=CSc1ncccc1)Nc2cscc2
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 225.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 502.613 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.856
- 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 · 26726626