Molecule card · MolClass #33416
24802413
24802413: 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
- 24802413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33416
- InChIKey
- NKEAHESALVUHAE-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)c2c1cc(ccn1c(C(=O)OC)c2S(=O)(=O)CCC)c3ccncc3
- Standard InChI
- InChI=1S/C21H24N2O6S2/c1-4-12-30(25,26)19-17-14-16(15-6-9-22-10-7-15)8-11-23(17)18(21(24)29-3)20(19)31(27,28)13-5-2/h6-11,14H,4-5,12-13H2,1-3H3
- Stored Murcko scaffold
- n1ccc(cc1)-c2ccn3cccc3c2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 · 24802413