Molecule card · MolClass #27080
7972828
7972828: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7972828Antifungal Pump Inhibitors · compound_name7972828Mitochondrial Fusion · compound_name
- MolClass ID
- 27080
- InChIKey
- PPBGGWHRRCERJT-UHFFFAOYSA-N
- Canonical SMILES
- N#CCc2nnc3CCCc1ccccc1n23
- Standard InChI
- InChI=1S/C13H12N4/c14-9-8-13-16-15-12-7-3-5-10-4-1-2-6-11(10)17(12)13/h1-2,4,6H,3,5,7-8H2
- Stored Murcko scaffold
- n1nc2n(c1)-c3ccccc3CCC2
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
- 3
- 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
- 54.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.346
- 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 · 7972828
Mitochondrial Fusion
Dataset #19 · 7972828