Molecule card · MolClass #26839
861737
861737: 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
- 861737Antifungal Pump Inhibitors · compound_name861737Mitochondrial Fusion · compound_name
- MolClass ID
- 26839
- InChIKey
- YECJAGMZPXEPPD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3nc1nc4CCCCc4(cc1c3(n2))
- Standard InChI
- InChI=1S/C15H16N4/c1-9-7-10(2)19-15(16-9)12-8-11-5-3-4-6-13(11)17-14(12)18-19/h7-8H,3-6H2,1-2H3
- Stored Murcko scaffold
- n1cccn2nc3nc4c(cc3c12)CCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.592
- 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 · 861737
Mitochondrial Fusion
Dataset #19 · 861737