Molecule card · MolClass #42952

4263552

4263552: 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: 4263552Mitochondrial Fusion · compound_name
MolClass ID: 42952
InChIKey: OZFMZIOAGPZXNE-UHFFFAOYSA-N
Canonical SMILES: CC(c1ccccc1)N2C(=O)CC(C2(=O))Sc3ncccc3(C(=O)O)
Standard InChI: InChI=1S/C18H16N2O4S/c1-11(12-6-3-2-4-7-12)20-15(21)10-14(17(20)22)25-16-13(18(23)24)8-5-9-19-16/h2-9,11,14H,10H2,1H3,(H,23,24)
Stored Murcko scaffold: n1ccccc1SC2[CH]N([CH]C2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 112.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.861; 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 · 4263552