Molecule card · MolClass #36226
845804
845804: 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
- 845804Mitochondrial Fusion · compound_name
- MolClass ID
- 36226
- InChIKey
- FJFZGHKNZAAYRL-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)n1nc(nc1(N))C(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C9H15N5O4S/c1-2-19(16,17)14-9(10)11-7(12-14)8(15)13-3-5-18-6-4-13/h2-6H2,1H3,(H2,10,11,12)
- Stored Murcko scaffold
- n1c[nH]nc1[CH]N2CCOCC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.304
- 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 · 845804