Molecule card · MolClass #48958
24831917
24831917: 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
- 24831917Mitochondrial Fusion · compound_name
- MolClass ID
- 48958
- InChIKey
- WHMNRUJYAQTLJZ-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)N1C(=O)c3ccccc3(N=C1SCc2ccc(OC)c(F)c2)
- Standard InChI
- InChI=1S/C20H21FN2O3S/c1-13(11-25-2)23-19(24)15-6-4-5-7-17(15)22-20(23)27-12-14-8-9-18(26-3)16(21)10-14/h4-10,13H,11-12H2,1-3H3
- Stored Murcko scaffold
- n1cc2ccccc2nc1SCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.382
- 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 · 24831917