Molecule card · MolClass #26473
17515247
17515247: 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
- 17515247Antifungal Pump Inhibitors · compound_name17515247Mitochondrial Fusion · compound_name
- MolClass ID
- 26473
- InChIKey
- JQIHSNMGBCBRFF-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN1CCc2nc(nc(O)c2(C1))S
- Standard InChI
- InChI=1S/C11H17N3O2S/c1-16-6-2-4-14-5-3-9-8(7-14)10(15)13-11(17)12-9/h2-7H2,1H3,(H2,12,13,15,17)
- Stored Murcko scaffold
- n1cnc2c(c1)CNCC2
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.
- 17514799#44076
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 97.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.372
- 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 · 17515247
Mitochondrial Fusion
Dataset #19 · 17515247