Molecule card · MolClass #45124
14734729
14734729: 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
- 14734729Mitochondrial Fusion · compound_name
- MolClass ID
- 45124
- InChIKey
- DSADXIMEVUBUNH-VURMDHGXSA-N
- Canonical SMILES
- CCOc2cc(C=Cc1nc(O)nc(O)c1[N+](=O)[O-])ccc2(OC(C)CC)
- Standard InChI
- InChI=1S/C18H21N3O6/c1-4-11(3)27-14-9-7-12(10-15(14)26-5-2)6-8-13-16(21(24)25)17(22)20-18(23)19-13/h6-11H,4-5H2,1-3H3,(H2,19,20,22,23)/b8-6-
- Stored Murcko scaffold
- n1cnc(cc1)C=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.65
- 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 · 14734729