Molecule card · MolClass #39928

24820124

24820124: 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: 24820124Mitochondrial Fusion · compound_name
MolClass ID: 39928
InChIKey: TWTKKPWBRLUSME-VIZOYTHASA-N
Canonical SMILES: CC2=CC(O)=C(C=NNc1ccc(F)cc1)C(=O)O2
Standard InChI: InChI=1S/C13H11FN2O3/c1-8-6-12(17)11(13(18)19-8)7-15-16-10-4-2-9(14)3-5-10/h2-7,16-17H,1H3/b15-7+
Stored Murcko scaffold: N(=CC=1[CH]OC=CC1)Nc2ccccc2

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.

24811726#27952
17410115#38907
24820780#47915

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.971; 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 · 24820124