Molecule card · MolClass #26022
22413853
22413853: 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
- 22413853Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26022
- InChIKey
- IBDYVAJRWQQXGO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(nc(n1)N2N=CC(=C(C2(=O))Br)Br)OC
- Standard InChI
- InChI=1S/C10H8Br2N4O3/c1-18-6-3-7(19-2)15-10(14-6)16-9(17)8(12)5(11)4-13-16/h3-4H,1-2H3
- Stored Murcko scaffold
- n1cccnc1N2N=CC=C[CH]2
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.
- 22413786#47997
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.003 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.991
- 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 · 22413853