Molecule card · MolClass #31417
4257686
4257686: 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
- 4257686Antifungal Pump Inhibitors · compound_name4257686Mitochondrial Fusion · compound_name
- MolClass ID
- 31417
- InChIKey
- OABYFRXECDYIIL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(Nc1nc(C)nc2oc(C)nc12)C(=O)O
- Standard InChI
- InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17)
- Stored Murcko scaffold
- n1cnc2ocnc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.256
- 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 · 4257686
Mitochondrial Fusion
Dataset #19 · 4257686