Molecule card · MolClass #30737
3717550
3717550: 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
- 3717550Antifungal Pump Inhibitors · compound_name3717550Mitochondrial Fusion · compound_name
- MolClass ID
- 30737
- InChIKey
- YPPYKGDEXRKFMA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(cc2(n1))Nc3ccccc3
- Standard InChI
- InChI=1S/C14H14N4/c1-10-8-11(2)18-14(15-10)9-13(17-18)16-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,16,17)
- Stored Murcko scaffold
- n1cccn2nc(cc12)Nc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.706
- 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 · 3717550
Mitochondrial Fusion
Dataset #19 · 3717550