Molecule card · MolClass #28093
857091
857091: 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
- 857091Antifungal Pump Inhibitors · compound_name857091Mitochondrial Fusion · compound_name
- MolClass ID
- 28093
- InChIKey
- HFQQRNXBYMJTFS-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3c(C#N)c(O)nc(c1ccco1)c3(CS2))
- Standard InChI
- InChI=1S/C15H14N2O2S/c1-15(2)6-9-10(7-16)14(18)17-13(11(9)8-20-15)12-4-3-5-19-12/h3-5H,6,8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- n1ccc2c(c1-c3occc3)CSCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.751
- 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 · 857091
Mitochondrial Fusion
Dataset #19 · 857091