Molecule card · MolClass #30064
85201928
85201928: 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
- 85201928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30064
- InChIKey
- UMSSEVUBLWQBEY-UHFFFAOYSA-O
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2CC(=O)N3CCN(CC[N+])C3(C2)
- Standard InChI
- InChI=1S/C15H22N4O3S/c1-12-2-4-13(5-3-12)23(21,22)18-10-14-17(7-6-16)8-9-19(14)15(20)11-18/h2-5,14H,6-11,16H2,1H3/p+1
- Stored Murcko scaffold
- S(c1ccccc1)N2C[CH]N3CCNC3C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.226
- 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 · 85201928