Molecule card · MolClass #26575
856405
856405: 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
- 856405Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26575
- InChIKey
- WANNPLRKNBGRJU-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC=1CC(C)(C)CC(=O)C=1Br
- Standard InChI
- InChI=1S/C12H20BrNO/c1-4-5-6-14-9-7-12(2,3)8-10(15)11(9)13/h14H,4-8H2,1-3H3
- Stored Murcko scaffold
- C1=CCCC[CH]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.
View all molecules with this 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.45
- 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 · 856405