Molecule card · MolClass #51749

14730115

14730115: 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: 14730115Mitochondrial Fusion · compound_name
MolClass ID: 51749
InChIKey: KWRVXQSMJWOJQK-UHFFFAOYSA-N
Canonical SMILES: CCCCc1nc(NCCN)c(C#N)c2CC(C)(C)SCc12
Standard InChI: InChI=1S/C17H26N4S/c1-4-5-6-15-14-11-22-17(2,3)9-12(14)13(10-19)16(21-15)20-8-7-18/h4-9,11,18H2,1-3H3,(H,20,21)
Stored Murcko scaffold: n1ccc2c(c1)CSCC2

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.

857387#26101
856902#48542

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.004; 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 · 14730115