Molecule card · MolClass #33986
14733195
14733195: 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
- 14733195Antifungal Pump Inhibitors · compound_name14733195Mitochondrial Fusion · compound_name
- MolClass ID
- 33986
- InChIKey
- WYSHBFHFJNIXIG-UHFFFAOYSA-N
- Canonical SMILES
- CC15(CC(c2ccccc2(O1))N(C(=O)c3ccco3)C(N5(c4ccccc4))=S)
- Standard InChI
- InChI=1S/C22H18N2O3S/c1-22-14-17(16-10-5-6-11-18(16)27-22)23(20(25)19-12-7-13-26-19)21(28)24(22)15-8-3-2-4-9-15/h2-13,17H,14H2,1H3
- Stored Murcko scaffold
- o1cccc1[CH]N2[CH]N(c3ccccc3)C4Oc5ccccc5C2C4
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.
- 14737089#48134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.798
- 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 · 14733195
Mitochondrial Fusion
Dataset #19 · 14733195