Molecule card · MolClass #26222
14739526
14739526: 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
- 14739526Antifungal Pump Inhibitors · compound_name14739526Mitochondrial Fusion · compound_name
- MolClass ID
- 26222
- InChIKey
- RIBKGTLASHKIKA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2C(C)=CC(C)(C)n3c(O)c(c(c1)c23)C4=NC(NC4(=O))=S
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-8-7-18(2,3)21-14-10(8)5-9(24-4)6-11(14)12(16(21)23)13-15(22)20-17(25)19-13/h5-7,23H,1-4H3,(H,20,22,25)
- Stored Murcko scaffold
- n1c[nH]cc1-c2cn3c4c(cccc24)C=CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.871
- 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 · 14739526
Mitochondrial Fusion
Dataset #19 · 14739526