Molecule card · MolClass #26729
24830662
24830662: 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
- 24830662Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26729
- InChIKey
- FIDZWKWAWKZZKG-UHFFFAOYSA-O
- Canonical SMILES
- Cc2cc1cccnc1c(c2)C[n+]3cc(ccc3(N))Br
- Standard InChI
- InChI=1S/C16H14BrN3/c1-11-7-12-3-2-6-19-16(12)13(8-11)9-20-10-14(17)4-5-15(20)18/h2-8,10,18H,9H2,1H3/p+1
- Stored Murcko scaffold
- n1cccc2cccc(c12)C[n+]3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.189
- 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 · 24830662