Molecule card · MolClass #31826
4246955
4246955: 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
- 4246955Antifungal Pump Inhibitors · compound_name4246955Mitochondrial Fusion · compound_name
- MolClass ID
- 31826
- InChIKey
- SHJHMWZBKYANBA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn2nnnc2(Nc1ccccc1))C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C18H22N6O/c25-16(18-9-12-6-13(10-18)8-14(7-12)11-18)21-24-17(20-22-23-24)19-15-4-2-1-3-5-15/h1-5,12-14H,6-11H2,(H,21,25)(H,19,20,23)
- Stored Murcko scaffold
- n1nc(Nc2ccccc2)n(n1)N[CH]C34CC5CC(CC(C5)C3)C4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.698
- 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 · 4246955
Mitochondrial Fusion
Dataset #19 · 4246955