Molecule card · MolClass #49259

24814758

24814758: 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: 24814758Mitochondrial Fusion · compound_name
MolClass ID: 49259
InChIKey: KAQRLNJVFKEYIR-ZXVVBBHZSA-N
Canonical SMILES: CC(=NNc1nc(nc(n1)N2CCCCCC2)N3CCCCCC3)c4ccccc4
Standard InChI: InChI=1S/C23H33N7/c1-19(20-13-7-6-8-14-20)27-28-21-24-22(29-15-9-2-3-10-16-29)26-23(25-21)30-17-11-4-5-12-18-30/h6-8,13-14H,2-5,9-12,15-18H2,1H3,(H,24,25,26,28)/b27-19+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(n2)N3CCCCCC3)N4CCCCCC4

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.

24823542#49122
24814759#49260

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.685; 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 · 24814758