Molecule card · MolClass #32879
56316235
56316235: 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
- 56316235Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32879
- InChIKey
- REHABHFJBBHOET-UHFFFAOYSA-N
- Canonical SMILES
- CC2(NC(=O)N(NC(=O)COC(=O)c1cc(ccc1(O))Br)C2(=O))(c3ccccc3)
- Standard InChI
- InChI=1S/C19H16BrN3O6/c1-19(11-5-3-2-4-6-11)17(27)23(18(28)21-19)22-15(25)10-29-16(26)13-9-12(20)7-8-14(13)24/h2-9,24H,10H2,1H3,(H,21,28)(H,22,25)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]NN2[CH]NC([CH]2)c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.071
- 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 · 56316235