Molecule card · MolClass #40093

14727944

14727944: 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: 14727944Mitochondrial Fusion · compound_name
MolClass ID: 40093
InChIKey: PKPWQONQZUMHLK-UHFFFAOYSA-N
Canonical SMILES: CCCCNc1ccncc1S(=O)(=O)NC(=O)NC(C)C
Standard InChI: InChI=1S/C13H22N4O3S/c1-4-5-7-15-11-6-8-14-9-12(11)21(19,20)17-13(18)16-10(2)3/h6,8-10H,4-5,7H2,1-3H3,(H,14,15)(H2,16,17,18)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.882; 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 · 14727944