Molecule card · MolClass #36315

17432913

17432913: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17432913Mitochondrial Fusion · compound_name
MolClass ID: 36315
InChIKey: JOZWLNKQKNEWMW-FRKPEAEDSA-N
Canonical SMILES: CCOc2cc(ccc2(OCc1c(C)no[n+]1([O-])))C=Nn3nnnc3(N)
Standard InChI: InChI=1S/C14H16N8O4/c1-3-24-13-6-10(7-16-21-14(15)17-19-20-21)4-5-12(13)25-8-11-9(2)18-26-22(11)23/h4-7H,3,8H2,1-2H3,(H2,15,17,20)/b16-7+
Stored Murcko scaffold: n1ncn(n1)N=Cc2ccc(OCc3cno[nH+]3)cc2

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.

17504712#33800
17505160#36155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 153.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.315; 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 · 17432913