Molecule card · MolClass #34574
56315350
56315350: 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
- 56315350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34574
- InChIKey
- VIVBLVLDAYNWBE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3cccc(C)c3(NC(=O)Cc1ccc(s1)S(=O)(=O)N2CCOCC2)
- Standard InChI
- InChI=1S/C20H26N2O4S2/c1-14(2)17-6-4-5-15(3)20(17)21-18(23)13-16-7-8-19(27-16)28(24,25)22-9-11-26-12-10-22/h4-8,14H,9-13H2,1-3H3,(H,21,23)
- Stored Murcko scaffold
- O1CCN(Sc2sc(cc2)C[CH]Nc3ccccc3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.6
- 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 · 56315350