Molecule card · MolClass #26061
24789089
24789089: 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
- 24789089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26061
- InChIKey
- KXVUHDZZLAIVNG-UHFFFAOYSA-N
- Canonical SMILES
- CSc1nnc2c3cc(ccc3(N=COc2(n1)))Br
- Standard InChI
- InChI=1S/C11H7BrN4OS/c1-18-11-14-10-9(15-16-11)7-4-6(12)2-3-8(7)13-5-17-10/h2-5H,1H3
- Stored Murcko scaffold
- n1nc-2c(nc1)OC=Nc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.17 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.47
- 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 · 24789089