Molecule card · MolClass #27690
856665
856665: 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
- 856665Antifungal Pump Inhibitors · compound_name856665Mitochondrial Fusion · compound_name
- MolClass ID
- 27690
- InChIKey
- WJXIZLBMJFLASA-YIOZNXECSA-N
- Canonical SMILES
- CCOC(=O)C3(C#N)(C1C=CC(=CN1C(C(N)=O)C3(c2ccsc2))C(C)=O)
- Standard InChI
- InChI=1S/C19H19N3O4S/c1-3-26-18(25)19(10-20)14-5-4-12(11(2)23)8-22(14)16(17(21)24)15(19)13-6-7-27-9-13/h4-9,14-16H,3H2,1-2H3,(H2,21,24)/t14-,15-,16+,19+/m0/s1
- Stored Murcko scaffold
- s1ccc(c1)C2CN3C=CC=CC3C2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.704
- 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 · 856665
Mitochondrial Fusion
Dataset #19 · 856665