Molecule card · MolClass #32218
56320346
56320346: 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
- 56320346Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32218
- InChIKey
- BABFVYIDFNMRCV-UHFFFAOYSA-N
- Canonical SMILES
- CN1C=C(C(=O)N(C)C1(=O))S(=O)(=O)NC2CCCC2
- Standard InChI
- InChI=1S/C11H17N3O4S/c1-13-7-9(10(15)14(2)11(13)16)19(17,18)12-8-5-3-4-6-8/h7-8,12H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cncc(SNC2CCCC2)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.528
- 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 · 56320346