Molecule card · MolClass #42354

22404816

22404816: 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: 22404816Mitochondrial Fusion · compound_name
MolClass ID: 42354
InChIKey: ICEKYCFEJRZFJO-UHFFFAOYSA-N
Canonical SMILES: Cn1cnc(c1S(=O)(=O)c2ccc(cc2)Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H8ClN3O4S/c1-13-6-12-9(14(15)16)10(13)19(17,18)8-4-2-7(11)3-5-8/h2-6H,1H3
Stored Murcko scaffold: n1c[nH]c(Sc2ccccc2)c1

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.

17385837#38541
17406756#39555
17406892#39560
22414924#39932
24816446#42285
22414894#42353

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.708 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.247; 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 · 22404816