Molecule card · MolClass #35139
17432187
17432187: 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
- 17432187Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35139
- InChIKey
- QMRYHVCFLOCYFD-UHFFFAOYSA-N
- Canonical SMILES
- CC(CCc1ccccc1)NC(=O)c2ccc(cc2)NC(=O)c3cccc(c3)Br
- Standard InChI
- InChI=1S/C24H23BrN2O2/c1-17(10-11-18-6-3-2-4-7-18)26-23(28)19-12-14-22(15-13-19)27-24(29)20-8-5-9-21(25)16-20/h2-9,12-17H,10-11H2,1H3,(H,26,28)(H,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(cc2)[CH]NCCCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.882
- 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 · 17432187