Molecule card · MolClass #37545

17514739

17514739: 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: 17514739Mitochondrial Fusion · compound_name
MolClass ID: 37545
InChIKey: YTNNEIWCEDCYTG-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CSC2=NN=C(C)C(=O)N2(N)
Standard InChI: InChI=1S/C12H14N4OS/c1-8-4-3-5-10(6-8)7-18-12-15-14-9(2)11(17)16(12)13/h3-6H,7,13H2,1-2H3
Stored Murcko scaffold: n1nc(ncc1)SCc2ccccc2

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.

3123332#18028
24816412#36621
24788337#37461
17514955#37592
24834533#38293
24821617#45621

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.257; 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 · 17514739