Molecule card · MolClass #32881
24798577
24798577: 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
- 24798577Antifungal Pump Inhibitors · compound_name24798577Mitochondrial Fusion · compound_name
- MolClass ID
- 32881
- InChIKey
- UEFMQICMWILKST-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc2nc(ccc2(c1))CN4CCN(Cc3ccsc3)C(CCO)C4
- Standard InChI
- InChI=1S/C23H29N3O2S/c1-2-28-22-5-6-23-19(13-22)3-4-20(24-23)15-25-9-10-26(21(16-25)7-11-27)14-18-8-12-29-17-18/h3-6,8,12-13,17,21,27H,2,7,9-11,14-16H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1CN3CCN(Cc4cscc4)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.734
- 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 · 24798577
Mitochondrial Fusion
Dataset #19 · 24798577