Molecule card · MolClass #30315
4259297
4259297: 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
- 4259297Antifungal Pump Inhibitors · compound_name4259297Mitochondrial Fusion · compound_name
- MolClass ID
- 30315
- InChIKey
- JWQQOJJCZPLJLG-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc6c(c1)nnn6(Cc5nnc4n5(nc(C2COc3ccccc3(O2))s4))
- Standard InChI
- InChI=1S/C18H13N7O2S/c1-2-6-12-11(5-1)19-23-24(12)9-16-20-21-18-25(16)22-17(28-18)15-10-26-13-7-3-4-8-14(13)27-15/h1-8,15H,9-10H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)C3Oc4ccccc4OC3)Cn5nnc6ccccc65
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.042
- 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 · 4259297
Mitochondrial Fusion
Dataset #19 · 4259297