Molecule card · MolClass #28104
51089747
51089747: 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
- 51089747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28104
- InChIKey
- WNARGBYRCRAZDF-ZLIFDBKOSA-N
- Canonical SMILES
- CC2C(OC(c1ccccc1Br)N2(C))c3ccccc3
- Standard InChI
- InChI=1S/C17H18BrNO/c1-12-16(13-8-4-3-5-9-13)20-17(19(12)2)14-10-6-7-11-15(14)18/h3-12,16-17H,1-2H3/t12-,16-,17-/m0/s1
- Stored Murcko scaffold
- O1C(NCC1c2ccccc2)c3ccccc3
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.
- 14724816#31290
- 14724381#42917
- [O-][N+](=O)c1ccc(cc1)C1CNC(CC)(O1)c1ccccc1#153480
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.235 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.684
- 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 · 51089747