Molecule card · MolClass #33658
24799601
24799601: 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
- 24799601Antifungal Pump Inhibitors · compound_name24799601Mitochondrial Fusion · compound_name
- MolClass ID
- 33658
- InChIKey
- ZRCGCGUGBKHEHZ-VIFPVBQESA-N
- Canonical SMILES
- OCC3CCCN3(Cc1nc(no1)c2cccs2)
- Standard InChI
- InChI=1S/C12H15N3O2S/c16-8-9-3-1-5-15(9)7-11-13-12(14-17-11)10-4-2-6-18-10/h2,4,6,9,16H,1,3,5,7-8H2/t9-/m0/s1
- Stored Murcko scaffold
- n1oc(nc1-c2sccc2)CN3CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.808
- 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 · 24799601
Mitochondrial Fusion
Dataset #19 · 24799601