Molecule card · MolClass #52228
3717354
3717354: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3717354Mitochondrial Fusion · compound_name
- MolClass ID
- 52228
- InChIKey
- WFHSOVJJZPRWFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2C(=CC(=O)Oc2(c1(C)))CSc4nnc(C3CC3)n4(N)
- Standard InChI
- InChI=1S/C17H18N4O2S/c1-9-3-6-13-12(7-14(22)23-15(13)10(9)2)8-24-17-20-19-16(21(17)18)11-4-5-11/h3,6-7,11H,4-5,8,18H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1SCC2=C[CH]Oc3ccccc32)C4CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.421
- 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.
Mitochondrial Fusion
Dataset #19 · 3717354