Molecule card · MolClass #25572
4249318
4249318: 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
- 4249318Antifungal Pump Inhibitors · compound_name4249318Mitochondrial Fusion · compound_name
- MolClass ID
- 25572
- InChIKey
- BANDCCKNJCWZJQ-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(Cc1noc(N)c1C(C)(C)N4(OC(=O)c2c3OCCOc3(cs2)))
- Standard InChI
- InChI=1S/C17H21N3O5S/c1-16(2)7-9-11(14(18)24-19-9)17(3,4)20(16)25-15(21)13-12-10(8-26-13)22-5-6-23-12/h8H,5-7,18H2,1-4H3
- Stored Murcko scaffold
- n1occ2c1CCN(O[CH]c3scc4OCCOc43)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.745
- 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 · 4249318
Mitochondrial Fusion
Dataset #19 · 4249318