Molecule card · MolClass #26192
7976888
7976888: 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
- 7976888Antifungal Pump Inhibitors · compound_name7976888Mitochondrial Fusion · compound_name
- MolClass ID
- 26192
- InChIKey
- HWQGRSNNYLHZAF-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCCc1cc(C#N)c(O)nc12
- Standard InChI
- InChI=1S/C10H11N3O/c1-13-4-2-3-7-5-8(6-11)10(14)12-9(7)13/h5H,2-4H2,1H3,(H,12,14)
- Stored Murcko scaffold
- n1cccc2c1NCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.076
- 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 · 7976888
Mitochondrial Fusion
Dataset #19 · 7976888