Molecule card · MolClass #32505
26660679
26660679: 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
- 26660679Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32505
- InChIKey
- IMFBOSVQRJEHON-WJDWOHSUSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NN=C2CC(=O)CC(C)(C)C2
- Standard InChI
- InChI=1S/C15H19N3O5S/c1-10-4-5-13(7-14(10)18(20)21)24(22,23)17-16-11-6-12(19)9-15(2,3)8-11/h4-5,7,17H,6,8-9H2,1-3H3/b16-11-
- Stored Murcko scaffold
- N(NSc1ccccc1)=C2C[CH]CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.795
- 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 · 26660679