Molecule card · MolClass #34925
22403475
22403475: 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
- 22403475Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34925
- InChIKey
- IUSUDYRPZILJLB-UHFFFAOYSA-N
- Canonical SMILES
- CCn2ncc(c2(C(=O)Nc1cc(C)cc(C)c1))Br
- Standard InChI
- InChI=1S/C14H16BrN3O/c1-4-18-13(12(15)8-16-18)14(19)17-11-6-9(2)5-10(3)7-11/h5-8H,4H2,1-3H3,(H,17,19)
- Stored Murcko scaffold
- n1ccc([CH]Nc2ccccc2)[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 22403475