Molecule card · MolClass #36149
3714842
3714842: 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
- 3714842Mitochondrial Fusion · compound_name
- MolClass ID
- 36149
- InChIKey
- ZVXPPRPCRWUYHG-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(C(O)C(O)C1(O))n2nc3ccccc3(n2)
- Standard InChI
- InChI=1S/C12H15N3O5/c16-5-8-9(17)10(18)11(19)12(20-8)15-13-6-3-1-2-4-7(6)14-15/h1-4,8-12,16-19H,5H2
- Stored Murcko scaffold
- n1c2ccccc2nn1C3OCCCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.003
- 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 · 3714842