Molecule card · MolClass #48596

24779647

24779647: 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: 24779647Mitochondrial Fusion · compound_name
MolClass ID: 48596
InChIKey: GDRWIGLGYQGGSD-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C(=O)Nc2cccc(c2)c3ccc4nncn4(n3)
Standard InChI: InChI=1S/C20H17N5O2/c1-2-27-17-8-6-14(7-9-17)20(26)22-16-5-3-4-15(12-16)18-10-11-19-23-21-13-25(19)24-18/h3-13H,2H2,1H3,(H,22,26)
Stored Murcko scaffold: n1nc2ccc(nn2c1)-c3cccc(c3)N[CH]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.

24815600#43057
24815811#44033
24815810#45132
24815613#45145
24824144#46714

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.668; 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 · 24779647