Molecule card · MolClass #51618
14733522
14733522: 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
- 14733522Mitochondrial Fusion · compound_name
- MolClass ID
- 51618
- InChIKey
- KSCMIVUCGXFVDE-UHFFFAOYSA-N
- Canonical SMILES
- OCCCc2nc3NC(=CC(c1cccs1)n3(n2))c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C18H17BrN4OS/c19-13-7-5-12(6-8-13)14-11-15(16-3-2-10-25-16)23-18(20-14)21-17(22-23)4-1-9-24/h2-3,5-8,10-11,15,24H,1,4,9H2,(H,20,21,22)
- Stored Murcko scaffold
- n1cnn2c1NC(=CC2c3sccc3)c4ccccc4
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.
- 14741984#51463
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.114
- 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 · 14733522