Molecule card · MolClass #43881

17411021

17411021: 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: 17411021Mitochondrial Fusion · compound_name
MolClass ID: 43881
InChIKey: GUZQYDFNVLHCFL-UHFFFAOYSA-N
Canonical SMILES: Cc2nn(C)c(Oc1cccc(c1)Cl)c2(C(=O)O)
Standard InChI: InChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,16,17)
Stored Murcko scaffold: n1ccc(Oc2ccccc2)[nH]1

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.

17411040#41411
24822349#42197
17411131#43092
17409978#43274
24817718#45560
17402970#46191

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.681 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.906; 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 · 17411021