Molecule card · MolClass #26588
47201001
47201001: 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
- 47201001Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26588
- InChIKey
- AKMLHZKTBPBWAT-VZUCSPMQSA-N
- Canonical SMILES
- Nc2nnnn2(N=Cc1cccc(c1)Br)
- Standard InChI
- InChI=1S/C8H7BrN6/c9-7-3-1-2-6(4-7)5-11-15-8(10)12-13-14-15/h1-5H,(H2,10,12,14)/b11-5+
- Stored Murcko scaffold
- n1ncn(n1)N=Cc2ccccc2
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
- 5
- 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
- 81.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.085 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.198
- 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 · 47201001