Molecule card · MolClass #45338

17414975

17414975: 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: 17414975Mitochondrial Fusion · compound_name
MolClass ID: 45338
InChIKey: PLNUMSZZEAPXPD-UHFFFAOYSA-N
Canonical SMILES: CCOC(N=C(NS(=O)(=O)c1ccccc1)c2ccccc2)=S
Standard InChI: InChI=1S/C16H16N2O3S2/c1-2-21-16(22)17-15(13-9-5-3-6-10-13)18-23(19,20)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,17,18,22)
Stored Murcko scaffold: S(N[CH]c1ccccc1)c2ccccc2

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.

Sulfabenzamide#1820
17412579#44724
7974055#47173
CD 07987#52584
CD 07986#66703

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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 · 17414975