Molecule card · MolClass #49260

24814759

24814759: 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: 24814759Mitochondrial Fusion · compound_name
MolClass ID: 49260
InChIKey: ZCPSJTRZYMECNI-PTGBLXJZSA-N
Canonical SMILES: c1ccc(cc1)C=NNc2nc(nc(n2)N3CCCCCC3)N4CCCCCC4
Standard InChI: InChI=1S/C22H31N7/c1-2-9-15-28(14-8-1)21-24-20(27-23-18-19-12-6-5-7-13-19)25-22(26-21)29-16-10-3-4-11-17-29/h5-7,12-13,18H,1-4,8-11,14-17H2,(H,24,25,26,27)/b23-18+
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
24814758#49259

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: 393.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.504; 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 · 24814759