Molecule card · MolClass #43561
22415218
22415218: 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
- 22415218Mitochondrial Fusion · compound_name
- MolClass ID
- 43561
- InChIKey
- HXDFEYRMEWGTBN-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)C(=Cc1cc(C)n(c1(C))C2CC2)C(=O)N(CC)C3=S
- Standard InChI
- InChI=1S/C18H23N3O2S/c1-5-19-16(22)15(17(23)20(6-2)18(19)24)10-13-9-11(3)21(12(13)4)14-7-8-14/h9-10,14H,5-8H2,1-4H3
- Stored Murcko scaffold
- [N]1[CH][N][CH]C([CH]1)=Cc2ccn(c2)C3CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.107
- 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 · 22415218