Molecule card · MolClass #42659

856163

856163: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 856163Mitochondrial Fusion · compound_name
MolClass ID: 42659
InChIKey: IUVQGIMVQBHNRD-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NN2C=NC=3c4ccccc4(CC1(CCCC1)C=3(C2(=O)))
Standard InChI: InChI=1S/C18H19N3O2/c1-12(22)20-21-11-19-16-14-7-3-2-6-13(14)10-18(8-4-5-9-18)15(16)17(21)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,22)
Stored Murcko scaffold: n1cnc2-c3ccccc3CC4(c2c1)CCCC4

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.

1985600#16146
7974254#47076

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.277; 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 · 856163