Molecule card · MolClass #36205

7973206

7973206: 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: 7973206Mitochondrial Fusion · compound_name
MolClass ID: 36205
InChIKey: KWGJYHHZXJJIFJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C2=[N+]([O-])C(C)(C)N(O)C2(C)(C)
Standard InChI: InChI=1S/C14H20N2O3/c1-13(2)12(15(17)14(3,4)16(13)18)10-6-8-11(19-5)9-7-10/h6-9,18H,1-5H3
Stored Murcko scaffold: c1ccc(cc1)C2=[NH+]CNC2

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.

1926697#16057
14721121#26370
14721105#26946
7974769#35648
7977715#35716
22403267#36004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.09; 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 · 7973206