Molecule card · MolClass #47654

4244597

4244597: 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: 4244597Mitochondrial Fusion · compound_name
MolClass ID: 47654
InChIKey: NPXANSQLLXOBDH-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3nnc2C(=O)N(C=Nc23)CC(=O)N5CCCc4ccccc45
Standard InChI: InChI=1S/C22H20N6O3/c1-31-17-9-4-8-16(12-17)28-21-20(24-25-28)22(30)26(14-23-21)13-19(29)27-11-5-7-15-6-2-3-10-18(15)27/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)C[CH]N4c5ccccc5CCC4

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.

7971375#44957
4241587#46478
7970099#47688

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.869; 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 · 4244597