Molecule card · MolClass #45128

7969609

7969609: 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: 7969609Mitochondrial Fusion · compound_name
MolClass ID: 45128
InChIKey: PJEVFPIJDMZCKQ-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C=Nc2c(nnn2(Cc1ccccc1))C3(=O))NCC4CCCO4
Standard InChI: InChI=1S/C18H20N6O3/c25-15(19-9-14-7-4-8-27-14)11-23-12-20-17-16(18(23)26)21-22-24(17)10-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,19,25)
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]NCC3OCCC3)Cc4ccccc4

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.

4247728#46660
4245729#46668
4250715#46729

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.539; 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 · 7969609