Molecule card · MolClass #47033
846731
846731: 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
- 846731Mitochondrial Fusion · compound_name
- MolClass ID
- 47033
- InChIKey
- LDNFVOBONUKXME-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=N)N(CC(O)c2cccc1ccccc12)c3ccccc34
- Standard InChI
- InChI=1S/C20H19N3O/c1-22-17-11-4-5-12-18(17)23(20(22)21)13-19(24)16-10-6-8-14-7-2-3-9-15(14)16/h2-12,19,21,24H,13H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2CCN3[CH]Nc4ccccc43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.126
- 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 · 846731