Molecule card · MolClass #36910

7976158

7976158: 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: 7976158Mitochondrial Fusion · compound_name
MolClass ID: 36910
InChIKey: VUPWVWDQVNKQQQ-WYMLVPIESA-N
Canonical SMILES: COc1ccc(OC)c(c1)C3C(C(C)=Nc2nnnn23)=C(O)OC
Standard InChI: InChI=1S/C15H17N5O4/c1-8-12(14(21)24-4)13(20-15(16-8)17-18-19-20)10-7-9(22-2)5-6-11(10)23-3/h5-7,13,21H,1-4H3/b14-12+
Stored Murcko scaffold: n1nc2N=C[CH]C(c3ccccc3)n2n1

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.

4243680#31075
14738545#36676
14738480#36928
4245025#37183
14726452#37316
4252166#37376
14737679#37384

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.501; 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 · 7976158