Molecule card · MolClass #42254
14741124
14741124: 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
- 14741124Mitochondrial Fusion · compound_name
- MolClass ID
- 42254
- InChIKey
- QSVPYCBEFOTPFR-UHFFFAOYSA-N
- Canonical SMILES
- CC(CC1CC(C)(C)OC1(=O))C(=O)Nc2nncs2
- Standard InChI
- InChI=1S/C12H17N3O3S/c1-7(9(16)14-11-15-13-6-19-11)4-8-5-12(2,3)18-10(8)17/h6-8H,4-5H2,1-3H3,(H,14,15,16)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]CCC2[CH]OCC2
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.
- 14741424#43448
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.172
- 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 · 14741124