Molecule card · MolClass #25556
856194
856194: 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
- 856194Antifungal Pump Inhibitors · compound_name856194Mitochondrial Fusion · compound_name
- MolClass ID
- 25556
- InChIKey
- BWVJSLGDLQHZAG-XVNBXDOJSA-N
- Canonical SMILES
- CC1(C)(N=C(C=NO)CN1(O))
- Standard InChI
- InChI=1S/C6H11N3O2/c1-6(2)8-5(3-7-10)4-9(6)11/h3,10-11H,4H2,1-2H3/b7-3+
- Stored Murcko scaffold
- N1=CCNC1
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.
- XBX 00259#80819
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 157.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.694
- 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 · 856194
Mitochondrial Fusion
Dataset #19 · 856194