Molecule card · MolClass #44957

7971375

7971375: 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: 7971375Mitochondrial Fusion · compound_name
MolClass ID: 44957
InChIKey: NKPCWIKUXWPFGM-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C=Nc2c(nnn2(c1ccccc1))C3(=O))N5CCCc4ccccc45
Standard InChI: InChI=1S/C21H18N6O2/c28-18(26-12-6-8-15-7-4-5-11-17(15)26)13-25-14-22-20-19(21(25)29)23-24-27(20)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2
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.

4241587#46478
4244597#47654
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.954; 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 · 7971375