Molecule card · MolClass #52469
850913
850913: 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
- 850913Mitochondrial Fusion · compound_name
- MolClass ID
- 52469
- InChIKey
- DKNHGLHDCHHTIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1CCN(CC1)c2ccccn2)N(c3ccccc3)c4ccc5ccccc5(c4)
- Standard InChI
- InChI=1S/C27H26N4O/c32-27(21-29-16-18-30(19-17-29)26-12-6-7-15-28-26)31(24-10-2-1-3-11-24)25-14-13-22-8-4-5-9-23(22)20-25/h1-15,20H,16-19,21H2
- Stored Murcko scaffold
- n1ccccc1N2CCN(C[CH]N(c3ccccc3)c4ccc5ccccc5c4)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.182
- 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 · 850913