Molecule card · MolClass #51798

14727791

14727791: 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: 14727791Mitochondrial Fusion · compound_name
MolClass ID: 51798
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-N
Canonical SMILES: Cc4ccc(NC2=CC(=NS(=O)(=O)c1cccs1)c3ccccc3(C2(=O)))c(C)c4
Standard InChI: InChI=1S/C22H18N2O3S2/c1-14-9-10-18(15(2)12-14)23-20-13-19(16-6-3-4-7-17(16)22(20)25)24-29(26,27)21-8-5-11-28-21/h3-13,23H,1-2H3/b24-19+
Stored Murcko scaffold: N(Sc1sccc1)=C2C=C([CH]c3ccccc23)Nc4ccccc4

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.

17517158#50312
16953552#51310
16953382#51311
14737154#51540

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.552; 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 · 14727791