Molecule card · MolClass #29387
17386358
17386358: 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
- 17386358Antifungal Pump Inhibitors · compound_name17386358Mitochondrial Fusion · compound_name
- MolClass ID
- 29387
- InChIKey
- WNTCOOOGTSGZLG-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc1ccccc1n3c(nnc23)c4ccccc4
- Standard InChI
- InChI=1S/C15H10N4O/c20-15-14-18-17-13(10-6-2-1-3-7-10)19(14)12-9-5-4-8-11(12)16-15/h1-9H,(H,16,20)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3c1cnc4ccccc43
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.239
- 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 · 17386358
Mitochondrial Fusion
Dataset #19 · 17386358