Molecule card · MolClass #28946
85146360
85146360: 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
- 85146360Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28946
- InChIKey
- GHSKFLKVISFHOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NS(=O)(=O)N1CCCC1)C=2C(=O)OCC=2N3CCCC3
- Standard InChI
- InChI=1S/C13H19N3O5S/c17-12(14-22(19,20)16-7-3-4-8-16)11-10(9-21-13(11)18)15-5-1-2-6-15/h1-9H2,(H,14,17)
- Stored Murcko scaffold
- O1[CH]C([CH]NSN2CCCC2)=C(N3CCCC3)C1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.554
- 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 · 85146360