Molecule card · MolClass #26173
14730590
14730590: 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
- 14730590Antifungal Pump Inhibitors · compound_name14730590Mitochondrial Fusion · compound_name
- MolClass ID
- 26173
- InChIKey
- OAKLDVASALKSCV-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(Cc1ccccn1)nn2
- Standard InChI
- InChI=1S/C10H9N3O/c14-10-5-4-9(12-13-10)7-8-3-1-2-6-11-8/h1-6H,7H2,(H,13,14)
- Stored Murcko scaffold
- n1nc(ccc1)Cc2ncccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.943
- 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 · 14730590
Mitochondrial Fusion
Dataset #19 · 14730590