Molecule card · MolClass #51993
7971939
7971939: 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
- 7971939Mitochondrial Fusion · compound_name
- MolClass ID
- 51993
- InChIKey
- GGVBKTNJGODJLB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(o1)c2ccc3OCCOc3(c2))c4ccc(cc4)Cc5ccccc5
- Standard InChI
- InChI=1S/C24H19N3O4/c28-22(18-8-6-17(7-9-18)14-16-4-2-1-3-5-16)25-24-27-26-23(31-24)19-10-11-20-21(15-19)30-13-12-29-20/h1-11,15H,12-14H2,(H,25,27,28)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(cc2)Cc3ccccc3)-c4ccc5OCCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.673
- 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 · 7971939