Molecule card · MolClass #49307

24813303

24813303: 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: 24813303Mitochondrial Fusion · compound_name
MolClass ID: 49307
InChIKey: SPKHEQRHPVZIPW-RCCKNPSSSA-N
Canonical SMILES: COc1ccc(cc1)C=NNc2cc(nc(n2)N3CCCC3)N4CCCC4
Standard InChI: InChI=1S/C20H26N6O/c1-27-17-8-6-16(7-9-17)15-21-24-18-14-19(25-10-2-3-11-25)23-20(22-18)26-12-4-5-13-26/h6-9,14-15H,2-5,10-13H2,1H3,(H,22,23,24)/b21-15+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(c2)N3CCCC3)N4CCCC4

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.

1936926#16221
17433662#50739
17412635#50968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 65.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.817; 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 · 24813303