Molecule card · MolClass #48526
17431594
17431594: 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
- 17431594Mitochondrial Fusion · compound_name
- MolClass ID
- 48526
- InChIKey
- QMSQBJMZVDKFJC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(CC(C)O)c1nnc(n1(CC=C))S
- Standard InChI
- InChI=1S/C13H23N3OS/c1-4-6-7-11(9-10(3)17)12-14-15-13(18)16(12)8-5-2/h5,10-11,17H,2,4,6-9H2,1,3H3,(H,15,18)
- Stored Murcko scaffold
- n1nc[nH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.531
- 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 · 17431594