Structure of molecule 48261

Molecule card · MolClass #48261

17510198

17510198: 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
17510198Mitochondrial Fusion · compound_name
MolClass ID
48261
InChIKey
CHWMGSWLGXQDID-VHVWWYSBSA-N
Canonical SMILES
COc3cccc(C=C2C(=O)NC(=CC(=O)c1ccc(C)cc1)S2)c3(OC)
Standard InChI
InChI=1S/C21H19NO4S/c1-13-7-9-14(10-8-13)16(23)12-19-22-21(24)18(27-19)11-15-5-4-6-17(25-2)20(15)26-3/h4-12H,1-3H3,(H,22,24)/b18-11-,19-12+
Stored Murcko scaffold
S1C([CH]NC1=C[CH]c2ccccc2)=Cc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.029
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 · 17510198