Molecule card · MolClass #34207
56319276
56319276: 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
- 56319276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34207
- InChIKey
- GGNDABAQJUEEHS-UHFFFAOYSA-N
- Canonical SMILES
- CSCCC(NC(=O)COc1ccccc1)C(=O)OCCOc2ccc(cc2)Br
- Standard InChI
- InChI=1S/C21H24BrNO5S/c1-29-14-11-19(23-20(24)15-28-17-5-3-2-4-6-17)21(25)27-13-12-26-18-9-7-16(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,24)
- Stored Murcko scaffold
- O([CH]CN[CH]COc1ccccc1)CCOc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.834
- 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 · 56319276