Molecule card · MolClass #45549
847303
847303: 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
- 847303Mitochondrial Fusion · compound_name
- MolClass ID
- 45549
- InChIKey
- GYRROBSBRVCYNP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)c(C(=O)CNc2nc(C)cs2)c(C)n3(C)
- Standard InChI
- InChI=1S/C17H19N3O2S/c1-10-9-23-17(19-10)18-8-15(21)16-11(2)20(3)14-6-5-12(22-4)7-13(14)16/h5-7,9H,8H2,1-4H3,(H,18,19)
- Stored Murcko scaffold
- n1ccsc1NC[CH]c2c[nH]c3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.677
- 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 · 847303