Molecule card · MolClass #32111
49669714
49669714: 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
- 49669714Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32111
- InChIKey
- SPQYDVLJYUDNTA-UHFFFAOYSA-O
- Canonical SMILES
- C[N+](C)CCOC(=O)c2ccc(COc1ccccc1Br)o2
- Standard InChI
- InChI=1S/C16H18BrNO4/c1-18(2)9-10-20-16(19)15-8-7-12(22-15)11-21-14-6-4-3-5-13(14)17/h3-8H,9-11H2,1-2H3/p+1
- Stored Murcko scaffold
- o1cccc1COc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.785
- 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 · 49669714