Molecule card · MolClass #33033
24818931
24818931: 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
- 24818931Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33033
- InChIKey
- JKVQFYVXNBBJRM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCS(=O)(=O)CC1)NNC(=O)C2CCCCC2
- Standard InChI
- InChI=1S/C13H23N3O4S/c17-12(10-16-6-8-21(19,20)9-7-16)14-15-13(18)11-4-2-1-3-5-11/h11H,1-10H2,(H,14,17)(H,15,18)
- Stored Murcko scaffold
- S1CCN(C[CH]NN[CH]C2CCCCC2)CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.566
- 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 · 24818931