Molecule card · MolClass #26761
3712426
3712426: 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
- 3712426Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26761
- InChIKey
- DFFPZPUIDZOKJN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2nnnc2n4nnc3ccccc34
- Standard InChI
- InChI=1S/C13H9N7/c1-2-6-10(7-3-1)19-13(15-16-18-19)20-12-9-5-4-8-11(12)14-17-20/h1-9H
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)-n3nnc4ccccc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.816
- 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 · 3712426