Molecule card · MolClass #44382

14731314

14731314: 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: 14731314Mitochondrial Fusion · compound_name
MolClass ID: 44382
InChIKey: JBFIUQJJBDSLRD-UHFFFAOYSA-N
Canonical SMILES: CCCN(C(=O)Cn3ncc2C(=O)Oc1ccccc1c23)c4cccc(C)c4
Standard InChI: InChI=1S/C22H21N3O3/c1-3-11-24(16-8-6-7-15(2)12-16)20(26)14-25-21-17-9-4-5-10-19(17)28-22(27)18(21)13-23-25/h4-10,12-13H,3,11,14H2,1-2H3
Stored Murcko scaffold: [N]([CH]Cn1ncc2[CH]Oc3ccccc3-c21)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.205; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14731314