Molecule card · MolClass #32029
22405278
22405278: 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
- 22405278Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32029
- InChIKey
- JNLZCWHGFZEMCI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(c(C)c1Br)c3nnc(NCc2ccccc2)nn3
- Standard InChI
- InChI=1S/C14H14BrN7/c1-9-12(15)10(2)22(21-9)14-19-17-13(18-20-14)16-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1nc(nnc1NCc2ccccc2)-n3nccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.403
- 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 · 22405278