Molecule card · MolClass #30791
22413248
22413248: 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
- 22413248Antifungal Pump Inhibitors · compound_name22413248Mitochondrial Fusion · compound_name
- MolClass ID
- 30791
- InChIKey
- XWLUHVJTTGMODH-FPLPWBNLSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nnnc3(C=CNc2cc(C)on2)
- Standard InChI
- InChI=1S/C14H14N6O/c1-10-3-5-12(6-4-10)20-14(16-18-19-20)7-8-15-13-9-11(2)21-17-13/h3-9H,1-2H3,(H,15,17)/b8-7-
- Stored Murcko scaffold
- n1nc(C=CNc2nocc2)n(n1)-c3ccccc3
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.
- 22413168#45819
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.305
- 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 · 22413248
Mitochondrial Fusion
Dataset #19 · 22413248