Molecule card · MolClass #34416
49646897
49646897: 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
- 49646897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34416
- InChIKey
- JUAIWHXYTTXXIR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)CN2CCOCC2)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C16H17BrN2O3/c17-15-6-5-14(22-15)16(20)18-13-3-1-12(2-4-13)11-19-7-9-21-10-8-19/h1-6H,7-11H2,(H,18,20)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)CN3CCOCC3
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
- 4
- 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
- 54.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.852
- 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 · 49646897