Molecule card · MolClass #36004

22403267

22403267: 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: 22403267Mitochondrial Fusion · compound_name
MolClass ID: 36004
InChIKey: NATHZAUAVBEFNC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C2=[N+]([O-])C(C)(C)N(O)C2(C)(C)
Standard InChI: InChI=1S/C14H20N2O2/c1-10-6-8-11(9-7-10)12-13(2,3)16(18)14(4,5)15(12)17/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
7973206#36205

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.321 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.612; 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 · 22403267