Molecule card · MolClass #39722
859490
859490: 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
- 859490Mitochondrial Fusion · compound_name
- MolClass ID
- 39722
- InChIKey
- GFBAQDHKPRQGAJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC=2C(=O)N=C(N(c1ccccc1)C=2(O))SCCN(C)C
- Standard InChI
- InChI=1S/C18H25N3O2S/c1-4-5-11-15-16(22)19-18(24-13-12-20(2)3)21(17(15)23)14-9-7-6-8-10-14/h6-10,23H,4-5,11-13H2,1-3H3
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.614
- 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 · 859490