Molecule card · MolClass #43982
24804913
24804913: 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
- 24804913Mitochondrial Fusion · compound_name
- MolClass ID
- 43982
- InChIKey
- YAGAIXATBKGKBW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nnc(n1)c2cccs2)NCc3ccco3
- Standard InChI
- InChI=1S/C12H11N5O2S/c18-11(13-7-9-3-1-5-19-9)8-17-15-12(14-16-17)10-4-2-6-20-10/h1-6H,7-8H2,(H,13,18)
- Stored Murcko scaffold
- n1nn(nc1-c2sccc2)C[CH]NCc3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.919
- 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 · 24804913