Molecule card · MolClass #45264

14729942

14729942: 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: 14729942Mitochondrial Fusion · compound_name
MolClass ID: 45264
InChIKey: LSFNAWQHIJTFHC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c2ccccc2[N+](=O)[O-]
Standard InChI: InChI=1S/C15H13ClN2O6S/c1-23-12(19)15(13(20)24-2,7-9-8-17-14(16)25-9)10-5-3-4-6-11(10)18(21)22/h3-6,8H,7H2,1-2H3
Stored Murcko scaffold: n1csc(c1)CCc2ccccc2

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.

14729937#44925
14729941#45287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.793 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.509; 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 · 14729942