Molecule card · MolClass #46887
852083
852083: 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
- 852083Mitochondrial Fusion · compound_name
- MolClass ID
- 46887
- InChIKey
- YFFJHIZLAIPADV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)c4nnn(CC(=O)NCCc2ccc3OCOc3(c2))n4
- Standard InChI
- InChI=1S/C17H17N5O4/c1-11-2-4-14(26-11)17-19-21-22(20-17)9-16(23)18-7-6-12-3-5-13-15(8-12)25-10-24-13/h2-5,8H,6-7,9-10H2,1H3,(H,18,23)
- Stored Murcko scaffold
- n1nn(nc1-c2occc2)C[CH]NCCc3ccc4OCOc4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.743
- 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 · 852083