Molecule card · MolClass #40307

7969487

7969487: 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: 7969487Mitochondrial Fusion · compound_name
MolClass ID: 40307
InChIKey: TYSPWYBRAGGYLL-UHFFFAOYSA-N
Canonical SMILES: CN2C(=O)C=C(NC(=O)c1cc(ccc1Cl)Cl)N(C)C2(=O)
Standard InChI: InChI=1S/C13H11Cl2N3O3/c1-17-10(6-11(19)18(2)13(17)21)16-12(20)8-5-7(14)3-4-9(8)15/h3-6H,1-2H3,(H,16,20)
Stored Murcko scaffold: n1cnc(cc1)N[CH]c2ccccc2

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.

7971773#42536
7970358#42639
24815325#45650
7971413#45734
7970981#47558

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.151 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.116; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7969487