Molecule card · MolClass #28173
47201406
47201406: 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
- 47201406Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28173
- InChIKey
- CBZHYMQOCJDUOJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc2c(CNn1cnnc1)cc(cc2Br)Br
- Standard InChI
- InChI=1S/C9H8Br2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-2,4-5,14,16H,3H2
- Stored Murcko scaffold
- n1ncn(c1)NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.993 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.686
- 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 · 47201406