Molecule card · MolClass #31348
49665871
49665871: 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
- 49665871Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31348
- InChIKey
- UXGYUCGKZIMRGV-JXAWBTAJSA-N
- Canonical SMILES
- ON=C(c1ccccc1)c2cc3cc(cc(c3(o2))Br)Br
- Standard InChI
- InChI=1S/C15H9Br2NO2/c16-11-6-10-7-13(20-15(10)12(17)8-11)14(18-19)9-4-2-1-3-5-9/h1-8,19H/b18-14-
- Stored Murcko scaffold
- o1c([CH]c2ccccc2)cc3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.045 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.471
- 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 · 49665871