Molecule card · MolClass #32729
49714044
49714044: 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
- 49714044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32729
- InChIKey
- FRVQWCJUIMSOBZ-ZWKOTPCHSA-N
- Canonical SMILES
- O=S4(=O)(CCOC2Cc1ccccc1C2N4(Cc3ccccc3Br))
- Standard InChI
- InChI=1S/C18H18BrNO3S/c19-16-8-4-2-6-14(16)12-20-18-15-7-3-1-5-13(15)11-17(18)23-9-10-24(20,21)22/h1-8,17-18H,9-12H2/t17-,18+/m0/s1
- Stored Murcko scaffold
- O1CCSN(Cc2ccccc2)C3c4ccccc4CC13
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
- 4
- 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
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.396
- 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 · 49714044