Molecule card · MolClass #29959
17508431
17508431: 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
- 17508431Antifungal Pump Inhibitors · compound_name17508431Mitochondrial Fusion · compound_name
- MolClass ID
- 29959
- InChIKey
- UCUZEADKEJRQDA-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)n3nnnc3(CN2CCOCC2)
- Standard InChI
- InChI=1S/C12H16N6O/c13-10-2-1-3-11(8-10)18-12(14-15-16-18)9-17-4-6-19-7-5-17/h1-3,8H,4-7,9,13H2
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CN3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.32
- 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 · 17508431
Mitochondrial Fusion
Dataset #19 · 17508431