Molecule card · MolClass #45416

863744

863744: 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: 863744Mitochondrial Fusion · compound_name
MolClass ID: 45416
InChIKey: DPOQPWYKFRQYMG-UHFFFAOYSA-N
Canonical SMILES: CCCCCn2c(nc1nc3ccccc3(nc12))c4ccco4
Standard InChI: InChI=1S/C18H18N4O/c1-2-3-6-11-22-17(15-10-7-12-23-15)21-16-18(22)20-14-9-5-4-8-13(14)19-16/h4-5,7-10,12H,2-3,6,11H2,1H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-c4occc4

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.

862963#39531
862420#42857
863017#46977

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.589; 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 · 863744