Molecule card · MolClass #42109
24821154
24821154: 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
- 24821154Mitochondrial Fusion · compound_name
- MolClass ID
- 42109
- InChIKey
- YTAWLGVMCALKQG-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ncc(NCCc1ccccc1)c(O)n2
- Standard InChI
- InChI=1S/C12H13N3O2/c16-11-10(8-14-12(17)15-11)13-7-6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2,(H2,14,15,16,17)
- Stored Murcko scaffold
- n1cncc(c1)NCCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.316
- 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 · 24821154