Molecule card · MolClass #33780
24822994
24822994: 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
- 24822994Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33780
- InChIKey
- KRVHQUGJZLZZNE-FRKPEAEDSA-N
- Canonical SMILES
- O=C(CCNc1nnc(O)nc1(O))NN=Cc2ccccc2Br
- Standard InChI
- InChI=1S/C13H13BrN6O3/c14-9-4-2-1-3-8(9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+
- Stored Murcko scaffold
- n1nc(cnc1)NCC[CH]NN=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.
- 24785400#46811
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.47
- 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 · 24822994