Molecule card · MolClass #34069
4263348
4263348: 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
- 4263348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34069
- InChIKey
- BCEAOWDUQRYWIV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)c(cc(c1(C))Br)C(=O)OC2CCN(C)CC2
- Standard InChI
- InChI=1S/C16H22BrNO2/c1-10-11(2)14(9-15(17)12(10)3)16(19)20-13-5-7-18(4)8-6-13/h9,13H,5-8H2,1-4H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)C2CCNCC2
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.
- 4248933#45372
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.252
- 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 · 4263348