Molecule card · MolClass #35425
4248425
4248425: 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
- 4248425Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35425
- InChIKey
- PVOSPNORTQMLLO-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=O)N(C)c1cc(ccc12)S(=O)(=O)N4CCc3ccccc34
- Standard InChI
- InChI=1S/C18H17N3O4S/c1-19-15-8-7-13(11-16(15)20(2)18(23)17(19)22)26(24,25)21-10-9-12-5-3-4-6-14(12)21/h3-8,11H,9-10H2,1-2H3
- Stored Murcko scaffold
- n1ccnc2cc(SN3c4ccccc4CC3)ccc12
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.
- 1312006#17011
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.508
- 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 · 4248425