Molecule card · MolClass #29081
857429
857429: 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
- 857429Antifungal Pump Inhibitors · compound_name857429Mitochondrial Fusion · compound_name
- MolClass ID
- 29081
- InChIKey
- WLFQBOXERWQUNN-WOJGMQOQSA-N
- Canonical SMILES
- Oc2oc(nc2(C=NCc1ccncc1))c3ccccc3
- Standard InChI
- InChI=1S/C16H13N3O2/c20-16-14(11-18-10-12-6-8-17-9-7-12)19-15(21-16)13-4-2-1-3-5-13/h1-9,11,20H,10H2/b18-11+
- Stored Murcko scaffold
- n1ccc(cc1)CN=Cc2nc(oc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.231
- 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 · 857429
Mitochondrial Fusion
Dataset #19 · 857429