Molecule card · MolClass #47915

24820780

24820780: 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: 24820780Mitochondrial Fusion · compound_name
MolClass ID: 47915
InChIKey: WKYGCFVLANBGFR-CXUHLZMHSA-N
Canonical SMILES: CC2=CC(O)=C(C(C)=NNc1ccc(cc1)Cl)C(=O)O2
Standard InChI: InChI=1S/C14H13ClN2O3/c1-8-7-12(18)13(14(19)20-8)9(2)16-17-11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+
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
24820124#39928

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: 292.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.613; 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 · 24820780