Molecule card · MolClass #47278
7978422
7978422: 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
- 7978422Mitochondrial Fusion · compound_name
- MolClass ID
- 47278
- InChIKey
- CTAJQLLXYYETDN-UHFFFAOYSA-N
- Canonical SMILES
- CCc5cc3C(=O)C(c2nc1ccccc1n2(C))=C(Oc3c(CN4CCN(C)CC4)c5(O))C(C)C
- Standard InChI
- InChI=1S/C28H34N4O3/c1-6-18-15-19-25(34)23(28-29-21-9-7-8-10-22(21)31(28)5)26(17(2)3)35-27(19)20(24(18)33)16-32-13-11-30(4)12-14-32/h7-10,15,17,33H,6,11-14,16H2,1-5H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C3=COc4c(cccc4CN5CCNCC5)[CH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.596 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.609
- 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 · 7978422