Molecule card · MolClass #45004

14742377

14742377: 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: 14742377Mitochondrial Fusion · compound_name
MolClass ID: 45004
InChIKey: HSQSGIPRWNRTCY-OTQHQDGKSA-N
Canonical SMILES: CN4C1CCC4(C3C(=C1)C(C#N)=C(N)C(C#N)(C#N)C3(c2cccc(F)c2))
Standard InChI: InChI=1S/C21H18FN5/c1-27-14-5-6-17(27)18-15(8-14)16(9-23)20(26)21(10-24,11-25)19(18)12-3-2-4-13(22)7-12/h2-4,7-8,14,17-19H,5-6,26H2,1H3/t14?,17?,18-,19-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2CC=CC3=CC4NC(CC4)C32

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.

14727775#48430
856527#48470

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.134; 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 · 14742377