Molecule card · MolClass #42149

7978418

7978418: 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: 7978418Mitochondrial Fusion · compound_name
MolClass ID: 42149
InChIKey: PLUZIFDYUWBQSQ-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1(C#N))Oc2cccnc2
Standard InChI: InChI=1S/C13H7N3O/c14-7-10-3-4-12(6-11(10)8-15)17-13-2-1-5-16-9-13/h1-6,9H
Stored Murcko scaffold: n1cccc(Oc2ccccc2)c1

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.

CD 04228#80902
FC(F)(F)c1cnc(C#N)c(Oc2ccc(Cl)cc2)c1#154864

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.697; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7978418