Molecule card · MolClass #49958

22410985

22410985: 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: 22410985Mitochondrial Fusion · compound_name
MolClass ID: 49958
InChIKey: SRMFEERIQSVHRV-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Nc2ccccc2Cl)NC(=O)c3ccc(C)s3
Standard InChI: InChI=1S/C19H17ClN2O3S2/c1-12-7-9-14(21-19(23)17-10-8-13(2)26-17)11-18(12)27(24,25)22-16-6-4-3-5-15(16)20/h3-11,22H,1-2H3,(H,21,23)
Stored Murcko scaffold: s1cccc1[CH]Nc2cccc(SNc3ccccc3)c2

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.

22409548#50026
22406172#50133

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.936 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · 22410985