Molecule card · MolClass #29159
26671225
26671225: 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
- 26671225Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29159
- InChIKey
- VOLWGGFXFAQMNC-NDENLUEZSA-N
- Canonical SMILES
- CCCCN2C([N+]([O-])=Cc1ccc(cc1)S(=O)(=O)NC)C(C)(C)SC2=S
- Standard InChI
- InChI=1S/C17H25N3O3S3/c1-5-6-11-19-15(17(2,3)25-16(19)24)20(21)12-13-7-9-14(10-8-13)26(22,23)18-4/h7-10,12,15,18H,5-6,11H2,1-4H3/b20-12-
- Stored Murcko scaffold
- [N]1[CH]SCC1[NH+]=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.226
- 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 · 26671225