Molecule card · MolClass #28007
859832
859832: 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
- 859832Antifungal Pump Inhibitors · compound_name859832Mitochondrial Fusion · compound_name
- MolClass ID
- 28007
- InChIKey
- UNAZSKRCBSOLLX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=1C(CC(=O)N3C=1SCC3(O)(c2ccccc2))c4ccccc4
- Standard InChI
- InChI=1S/C20H16N2O2S/c21-12-17-16(14-7-3-1-4-8-14)11-18(23)22-19(17)25-13-20(22,24)15-9-5-2-6-10-15/h1-10,16,24H,11,13H2
- Stored Murcko scaffold
- S1C2=CC(c3ccccc3)C[CH]N2C(c4ccccc4)C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.311
- 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 · 859832
Mitochondrial Fusion
Dataset #19 · 859832