Molecule card · MolClass #40291

14730347

14730347: 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: 14730347Mitochondrial Fusion · compound_name
MolClass ID: 40291
InChIKey: XSQNYJJNAYFJIJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1cccc(c1)NC3=NC(=O)c2cccnc2S3
Standard InChI: InChI=1S/C15H11N3O2S/c1-9(19)10-4-2-5-11(8-10)17-15-18-13(20)12-6-3-7-16-14(12)21-15/h2-8H,1H3,(H,17,18,20)
Stored Murcko scaffold: n1cccc2[CH]N=C(Sc12)Nc3ccccc3

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.

4255640#39853
24781551#41364
14729723#45496
24782637#47894

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: 96.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 297.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.231; 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 · 14730347