Molecule card · MolClass #44204
4264585
4264585: 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
- 4264585Mitochondrial Fusion · compound_name
- MolClass ID
- 44204
- InChIKey
- YPKXMSZQYRTVNO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cc1cc(O)n(n1)c3nc2ccccc2s3
- Standard InChI
- InChI=1S/C13H11N3O3S/c1-19-12(18)7-8-6-11(17)16(15-8)13-14-9-4-2-3-5-10(9)20-13/h2-6,17H,7H2,1H3
- Stored Murcko scaffold
- n1cccn1-c2nc3ccccc3s2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.861
- 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 · 4264585