Molecule card · MolClass #25879
846598
846598: 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
- 846598Antifungal Pump Inhibitors · compound_name846598Mitochondrial Fusion · compound_name
- MolClass ID
- 25879
- InChIKey
- LIBJTYNLYKKUCP-KHPPLWFESA-N
- Canonical SMILES
- N#Cc3c(N)[nH]nc3(c1cc2CCCCc2([nH]1))
- Standard InChI
- InChI=1S/C12H11N5/c13-6-8-11(16-17-12(8)14)10-5-7-3-1-2-4-9(7)15-10/h5H,1-4,14H2/b11-10-
- Stored Murcko scaffold
- n1[nH]ccc1-c2cc3c([nH]2)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.846
- 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 · 846598
Mitochondrial Fusion
Dataset #19 · 846598