Molecule card · MolClass #28957
24831268
24831268: 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
- 24831268Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28957
- InChIKey
- SZUMYZPHCJEKMI-UHFFFAOYSA-N
- Canonical SMILES
- On2nnc1ccc(cc12)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C11H14N4O3S/c16-15-11-8-9(4-5-10(11)12-13-15)19(17,18)14-6-2-1-3-7-14/h4-5,8,16H,1-3,6-7H2
- Stored Murcko scaffold
- n1nc2ccc(SN3CCCCC3)cc2[nH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.466
- 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 · 24831268