Molecule card · MolClass #35041
17507921
17507921: 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
- 17507921Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35041
- InChIKey
- LXRLUZBXKIHVNN-QINSGFPZSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(o1)c2ccc(cc2)Br)C(=O)NC3CCCCC3
- Standard InChI
- InChI=1S/C20H19BrN2O2/c21-16-8-6-14(7-9-16)19-11-10-18(25-19)12-15(13-22)20(24)23-17-4-2-1-3-5-17/h6-12,17H,1-5H2,(H,23,24)/b15-12-
- Stored Murcko scaffold
- o1c(C=C[CH]NC2CCCCC2)ccc1-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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.619
- 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 · 17507921