Molecule card · MolClass #25698
864772
864772: 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
- 864772Antifungal Pump Inhibitors · compound_name864772Mitochondrial Fusion · compound_name
- MolClass ID
- 25698
- InChIKey
- GPHBYKLWPAGYTC-XFFZJAGNSA-O
- Canonical SMILES
- Cc1n[n+](CC(C#N)=NO)c(C)n1(N)
- Standard InChI
- InChI=1S/C7H10N6O/c1-5-10-12(6(2)13(5)9)4-7(3-8)11-14/h4,9H2,1-2H3/p+1/b11-7-
- Stored Murcko scaffold
- n1c[nH]c[nH+]1
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
- 3
- 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
- 104.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.534
- 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 · 864772
Mitochondrial Fusion
Dataset #19 · 864772