Molecule card · MolClass #34234
57262951
57262951: 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
- 57262951Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34234
- InChIKey
- UMZGBZDPVCYYKM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1S(=O)(=O)N2CCC(CC2)C(=O)N3CCN(CC3)c4ccc(O)cc4)C(C)(C)C
- Standard InChI
- InChI=1S/C27H37N3O4S/c1-20-5-6-22(27(2,3)4)19-25(20)35(33,34)30-13-11-21(12-14-30)26(32)29-17-15-28(16-18-29)23-7-9-24(31)10-8-23/h5-10,19,21,31H,11-18H2,1-4H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCC([CH]N3CCN(c4ccccc4)CC3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.526
- 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 · 57262951