Molecule card · MolClass #27545
845379
845379: 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
- 845379Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27545
- InChIKey
- CJJDVJQSWBFNGU-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(C1)c2ccc3nncn3(n2)
- Standard InChI
- InChI=1S/C9H11N5/c1-2-6-13(5-1)9-4-3-8-11-10-7-14(8)12-9/h3-4,7H,1-2,5-6H2
- Stored Murcko scaffold
- n1nc2ccc(nn2c1)N3CCCC3
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
- 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
- 46.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.893
- 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 · 845379