Molecule card · MolClass #48046

17401509

17401509: 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: 17401509Mitochondrial Fusion · compound_name
MolClass ID: 48046
InChIKey: RPIOOZCVQOFFQC-UHFFFAOYSA-N
Canonical SMILES: CCC(C)n2c(nc1nc3ccccc3(nc12))c4cc(OC)c(OC)c(c4)OC
Standard InChI: InChI=1S/C22H24N4O3/c1-6-13(2)26-21(14-11-17(27-3)19(29-5)18(12-14)28-4)25-20-22(26)24-16-10-8-7-9-15(16)23-20/h7-13H,6H2,1-5H3
Stored Murcko scaffold: n1c2nc([nH]c2nc3ccccc13)-c4ccccc4

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.

862933#41343
14743499#43605
14743498#43656
863005#46981

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.688; 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 · 17401509