Molecule card · MolClass #38266

17386821

17386821: 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: 17386821Mitochondrial Fusion · compound_name
MolClass ID: 38266
InChIKey: KSWOZDMJICZZHV-UHFFFAOYSA-N
Canonical SMILES: CCn1cc(c(n1)C(=O)Nc2cc(C)on2)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H11N5O4/c1-3-14-5-7(15(17)18)9(12-14)10(16)11-8-4-6(2)19-13-8/h4-5H,3H2,1-2H3,(H,11,13,16)
Stored Murcko scaffold: n1occc1N[CH]c2n[nH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.409; 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 · 17386821