Molecule card · MolClass #30777
7975553
7975553: 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
- 7975553Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30777
- InChIKey
- JZYWFBSSDYCXDG-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=2CCCC=2(Nc1ccc(cc1)Br)
- Standard InChI
- InChI=1S/C12H11BrN2/c13-10-4-6-11(7-5-10)15-12-3-1-2-9(12)8-14/h4-7,15H,1-3H2
- Stored Murcko scaffold
- c1ccc(cc1)NC2=CCCC2
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
- 35.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.133 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.624
- 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 · 7975553