Molecule card · MolClass #26005
848902
848902: 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
- 848902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26005
- InChIKey
- PGHXOAVUPHSEJO-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(NC3C1CC2CC(C1)CC3(C2))n5nnnc5(n4)
- Standard InChI
- InChI=1S/C15H20N6/c1-8-2-13(21-15(16-8)18-19-20-21)17-14-11-4-9-3-10(6-11)7-12(14)5-9/h2,9-12,14,17H,3-7H2,1H3
- Stored Murcko scaffold
- n1nc2nccc(NC3C4CC5CC(C4)CC3C5)n2n1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.958
- 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 · 848902