Molecule card · MolClass #44317

7965886

7965886: 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: 7965886Mitochondrial Fusion · compound_name
MolClass ID: 44317
InChIKey: NKFNYMLSWOYBRB-UHFFFAOYSA-N
Canonical SMILES: CCCC4(NC(c1ccccc1(O))C3C(=O)N(c2cccc(c2)Cl)C(=O)C34)(C(=O)O)
Standard InChI: InChI=1S/C22H21ClN2O5/c1-2-10-22(21(29)30)17-16(18(24-22)14-8-3-4-9-15(14)26)19(27)25(20(17)28)13-7-5-6-12(23)11-13/h3-9,11,16-18,24,26H,2,10H2,1H3,(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
49643157#32907
7964704#39824
853338#40565
24780560#40741
14726603#43569
24789363#44639
850812#44780
846216#46147
847374#48439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.866 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.433; 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 · 7965886