Molecule card · MolClass #52480
847882
847882: 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
- 847882Mitochondrial Fusion · compound_name
- MolClass ID
- 52480
- InChIKey
- DADKYQVHBKPSMQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(c3nnnn3(CC2CCCO2))N4CCN(CC4)c5cccc(C)c5(C)
- Standard InChI
- InChI=1S/C26H34N6O/c1-19-9-11-22(12-10-19)25(26-27-28-29-32(26)18-23-7-5-17-33-23)31-15-13-30(14-16-31)24-8-4-6-20(2)21(24)3/h4,6,8-12,23,25H,5,7,13-18H2,1-3H3
- Stored Murcko scaffold
- n1nc(n(n1)CC2OCCC2)C(c3ccccc3)N4CCN(c5ccccc5)CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.589 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.93
- 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 · 847882