Molecule card · MolClass #34563
57262909
57262909: 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
- 57262909Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34563
- InChIKey
- OEIHPIFQEKJGTJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCO1)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)Br
- Standard InChI
- InChI=1S/C16H21BrN2O5S/c17-14-4-3-12(16(20)18-11-13-2-1-7-24-13)10-15(14)25(21,22)19-5-8-23-9-6-19/h3-4,10,13H,1-2,5-9,11H2,(H,18,20)
- Stored Murcko scaffold
- O1CCN(Sc2cccc([CH]NCC3OCCC3)c2)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
- 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
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.266
- 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 · 57262909