Molecule card · MolClass #51023

17411373

17411373: 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: 17411373Mitochondrial Fusion · compound_name
MolClass ID: 51023
InChIKey: BFXAECNYFBHUGT-UHFFFAOYSA-N
Canonical SMILES: Cn1cc(cc1(C(=O)O))C(=O)c2ccc(cc2Cl)Cl
Standard InChI: InChI=1S/C13H9Cl2NO3/c1-16-6-7(4-11(16)13(18)19)12(17)9-3-2-8(14)5-10(9)15/h2-6H,1H3,(H,18,19)
Stored Murcko scaffold: c1ccc(cc1)[CH]c2cc[nH]c2

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.

24818035#29050
24817621#29479
4254538#32090
49648966#33796
24824952#33804
14739908#51508

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: 59.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.122 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.467; 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 · 17411373