Molecule card · MolClass #45994
3713837
3713837: 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
- 3713837Mitochondrial Fusion · compound_name
- MolClass ID
- 45994
- InChIKey
- BHRZLQXUNCBBJD-SEYXRHQNSA-N
- Canonical SMILES
- N#CC(=C1CCCN1)c2nc(cs2)c3ccccc3
- Standard InChI
- InChI=1S/C15H13N3S/c16-9-12(13-7-4-8-17-13)15-18-14(10-19-15)11-5-2-1-3-6-11/h1-3,5-6,10,17H,4,7-8H2/b13-12-
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C=C3NCCC3
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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 · 3713837