Molecule card · MolClass #30052
22401820
22401820: 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
- 22401820Antifungal Pump Inhibitors · compound_name22401820Mitochondrial Fusion · compound_name
- MolClass ID
- 30052
- InChIKey
- BBEAFWSGEZRPPL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnc2nc(nc(O)c2(n1))NC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C12H15N5O2/c1-6-5-13-8-7(14-6)9(18)16-11(15-8)17-10(19)12(2,3)4/h5H,1-4H3,(H2,13,15,16,17,18,19)
- Stored Murcko scaffold
- n1cnc2nccnc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.246
- 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 · 22401820
Mitochondrial Fusion
Dataset #19 · 22401820