Molecule card · MolClass #47863
844410
844410: 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
- 844410Mitochondrial Fusion · compound_name
- MolClass ID
- 47863
- InChIKey
- NMBLUEULJYTAMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N3C(=O)CSC23(CCCCC2)
- Standard InChI
- InChI=1S/C16H21NO2S/c1-2-19-14-8-6-13(7-9-14)17-15(18)12-20-16(17)10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3
- Stored Murcko scaffold
- S1C[CH]N(c2ccccc2)C13CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.453
- 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 · 844410