Molecule card · MolClass #46547
3713711
3713711: 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
- 3713711Mitochondrial Fusion · compound_name
- MolClass ID
- 46547
- InChIKey
- DMZGFHTYYSGRJQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)N(C(=O)COC(=O)Cc1nnc(O)c2ccccc12)C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C20H25N3O6S/c1-3-13(2)23(14-8-9-30(27,28)12-14)18(24)11-29-19(25)10-17-15-6-4-5-7-16(15)20(26)22-21-17/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)C[CH]OC[CH][N]C3CSCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.855
- 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 · 3713711