Molecule card · MolClass #28794
46500585
46500585: 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
- 46500585Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28794
- InChIKey
- HSPWNAAJZUIAIY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC(=O)CC3(C#N)(c1ccccc1C(=CN3(C(=O)c2ccccc2))Br)
- Standard InChI
- InChI=1S/C23H21BrN2O3/c1-22(2,3)29-20(27)13-23(15-25)18-12-8-7-11-17(18)19(24)14-26(23)21(28)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2C=Cc3ccccc3C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.77
- 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 · 46500585