Molecule card · MolClass #34565
57268641
57268641: 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
- 57268641Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34565
- InChIKey
- VUSVTDGGZAEMJS-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N2CCOCC2)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C22H23N3O4S/c1-15-7-8-17(14-21(15)30(27,28)25-9-11-29-12-10-25)24-22(26)19-13-16(2)23-20-6-4-3-5-18(19)20/h3-8,13-14H,9-12H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- n1ccc([CH]Nc2cccc(SN3CCOCC3)c2)c4ccccc14
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.325
- 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 · 57268641