Molecule card · MolClass #29235
7965443
7965443: 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
- 7965443Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29235
- InChIKey
- SSMBOYUBKSVYSU-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC1CS(=O)(=O)CC1N2C3CCCCC3
- Standard InChI
- InChI=1S/C12H19NO3S/c14-12-6-9-7-17(15,16)8-11(9)13(12)10-4-2-1-3-5-10/h9-11H,1-8H2
- Stored Murcko scaffold
- S1CC2N([CH]CC2C1)C3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.109
- 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 · 7965443