Molecule card · MolClass #28321
14730241
14730241: 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
- 14730241Antifungal Pump Inhibitors · compound_name14730241Mitochondrial Fusion · compound_name
- MolClass ID
- 28321
- InChIKey
- LQNRJDBNIROZJC-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccccc1N5C(C=4c3cc(cc2C(=O)C(=O)N(c23)C(C)(C)C=4S5)OC)=S
- Standard InChI
- InChI=1S/C24H22N2O4S2/c1-5-10-30-17-9-7-6-8-16(17)26-23(31)18-14-11-13(29-4)12-15-19(14)25(22(28)20(15)27)24(2,3)21(18)32-26/h6-9,11-12H,5,10H2,1-4H3
- Stored Murcko scaffold
- S1C2=C([CH]N1c3ccccc3)c4cccc5ccn(c54)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
- 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
- 116.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.576 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.22
- 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 · 14730241
Mitochondrial Fusion
Dataset #19 · 14730241