Molecule card · MolClass #39977

17432599

17432599: 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: 17432599Mitochondrial Fusion · compound_name
MolClass ID: 39977
InChIKey: KHFHYZUGAWUIKD-XFFZJAGNSA-N
Canonical SMILES: CC(=O)NC(=Cc1ccccc1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C13H14N2O4/c1-9(16)15-11(13(19)14-8-12(17)18)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/b11-7-
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.506; 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 · 17432599