Molecule card · MolClass #44789
857758
857758: 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
- 857758Mitochondrial Fusion · compound_name
- MolClass ID
- 44789
- InChIKey
- GIOZBKBISCAIMJ-UHFFFAOYSA-N
- Canonical SMILES
- CC4=Nc2c(c(C)sc2(C(=O)NCc1cccnc1))C(=O)N4(CC(=O)NCc3cccnc3)
- Standard InChI
- InChI=1S/C23H22N6O3S/c1-14-19-20(21(33-14)22(31)27-12-17-6-4-8-25-10-17)28-15(2)29(23(19)32)13-18(30)26-11-16-5-3-7-24-9-16/h3-10H,11-13H2,1-2H3,(H,26,30)(H,27,31)
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]c2scc3[CH]N(C=Nc23)C[CH]NCc4cnccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.117
- 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 · 857758