Molecule card · MolClass #28620
4264758
4264758: 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
- 4264758Antifungal Pump Inhibitors · compound_name4264758Mitochondrial Fusion · compound_name
- MolClass ID
- 28620
- InChIKey
- QJNYENHUMXSMRP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCc5nn4c(Cn3cnc2ccccc23)nnc4s5
- Standard InChI
- InChI=1S/C18H14N6OS/c1-2-6-13(7-3-1)25-11-17-22-24-16(20-21-18(24)26-17)10-23-12-19-14-8-4-5-9-15(14)23/h1-9,12H,10-11H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)COc3ccccc3)Cn4cnc5ccccc54
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.
- 865775#40194
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.119
- 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 · 4264758
Mitochondrial Fusion
Dataset #19 · 4264758