Molecule card · MolClass #29391
17432751
17432751: 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
- 17432751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29391
- InChIKey
- JAKUQHVGXURMGL-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=O)(OCC)C2(O)(C(=O)Nc1ccc(cc12)Br)
- Standard InChI
- InChI=1S/C12H15BrNO5P/c1-3-18-20(17,19-4-2)12(16)9-7-8(13)5-6-10(9)14-11(12)15/h5-7,16H,3-4H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.129 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.967
- 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 · 17432751