Molecule card · MolClass #51752
14729546
14729546: 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
- 14729546Mitochondrial Fusion · compound_name
- MolClass ID
- 51752
- InChIKey
- BSXMLBILZPHVRA-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(NCC)nc(n1)SCCOc2ccc(C)cc2
- Standard InChI
- InChI=1S/C16H23N5OS/c1-4-17-14-19-15(18-5-2)21-16(20-14)23-11-10-22-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H2,17,18,19,20,21)
- Stored Murcko scaffold
- n1cnc(nc1)SCCOc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.423
- 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 · 14729546