Molecule card · MolClass #52099

4257329

4257329: 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: 4257329Mitochondrial Fusion · compound_name
MolClass ID: 52099
InChIKey: GQFDOZWMSJOQCS-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNC(=O)Cn2c3ccccc3(nc2(c1ccccn1))
Standard InChI: InChI=1S/C20H25N5O/c1-3-24(4-2)14-13-22-19(26)15-25-18-11-6-5-9-16(18)23-20(25)17-10-7-8-12-21-17/h5-12H,3-4,13-15H2,1-2H3,(H,22,26)
Stored Murcko scaffold: n1ccccc1-c2nc3ccccc3[nH]2

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.

651000#11041
3041#21460
49641295#32282

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.282; 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 · 4257329