Molecule card · MolClass #39830
24800842
24800842: 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
- 24800842Mitochondrial Fusion · compound_name
- MolClass ID
- 39830
- InChIKey
- HYNUTHAJTWJGFO-KLJDGLGGSA-N
- Canonical SMILES
- O=C5N(Cc1cccnc1)CC4CC(c2ccc(cc2)c3ccccc3)N6CCCC456
- Standard InChI
- InChI=1S/C27H27N3O/c31-26-27-13-5-15-30(27)25(16-24(27)19-29(26)18-20-6-4-14-28-17-20)23-11-9-22(10-12-23)21-7-2-1-3-8-21/h1-4,6-12,14,17,24-25H,5,13,15-16,18-19H2/t24-,25-,27-/m0/s1
- Stored Murcko scaffold
- n1cccc(c1)CN2[CH]C34N(CCC3)C(c5ccc(cc5)-c6ccccc6)CC4C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 24800842