Molecule card · MolClass #30908
24813279
24813279: 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
- 24813279Antifungal Pump Inhibitors · compound_name24813279Mitochondrial Fusion · compound_name
- MolClass ID
- 30908
- InChIKey
- HTPZJMQOBWPGRM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(nc1(O))NN2CCOCC2
- Standard InChI
- InChI=1S/C8H13N5O2/c1-6-7(14)9-8(11-10-6)12-13-2-4-15-5-3-13/h2-5H2,1H3,(H2,9,11,12,14)
- Stored Murcko scaffold
- n1nc(ncc1)NN2CCOCC2
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.
- 3028107#14772
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.603
- 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 · 24813279
Mitochondrial Fusion
Dataset #19 · 24813279