Molecule card · MolClass #37564
4244781
4244781: 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
- 4244781Mitochondrial Fusion · compound_name
- MolClass ID
- 37564
- InChIKey
- YKYAWNUGWOLSGV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1N=Nc3c(C1(=O))c2CCC(C)Cc2s3
- Standard InChI
- InChI=1S/C13H15N3OS/c1-3-6-16-13(17)11-9-5-4-8(2)7-10(9)18-12(11)14-15-16/h3,8H,1,4-7H2,2H3
- Stored Murcko scaffold
- n1ncc2c(n1)sc3c2CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.244
- 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 · 4244781