Molecule card · MolClass #29238
863809
863809: 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
- 863809Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29238
- InChIKey
- RWFILZXCLJOOIP-UHFFFAOYSA-N
- Canonical SMILES
- Cn2c3ccc(cc3(nc2(c1ccc(o1)Br)))Br
- Standard InChI
- InChI=1S/C12H8Br2N2O/c1-16-9-3-2-7(13)6-8(9)15-12(16)10-4-5-11(14)17-10/h2-6H,1H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.012 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.88
- 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 · 863809