Molecule card · MolClass #51292
17386214
17386214: 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
- 17386214Mitochondrial Fusion · compound_name
- MolClass ID
- 51292
- InChIKey
- VUEWAEOJLVURHX-UHFFFAOYSA-N
- Canonical SMILES
- CCCSc1cc(nc(n1)c2ccc(cc2)OC)N3CCN(C)CC3
- Standard InChI
- InChI=1S/C19H26N4OS/c1-4-13-25-18-14-17(23-11-9-22(2)10-12-23)20-19(21-18)15-5-7-16(24-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)N3CCNCC3
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.
- 14732900#35280
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.92
- 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 · 17386214