Molecule card · MolClass #44806

14728050

14728050: 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: 14728050Mitochondrial Fusion · compound_name
MolClass ID: 44806
InChIKey: KITVBOGYKQGLIN-KRWDZBQOSA-N
Canonical SMILES: COc1ccc(cc1(OC))C4=C(N=C(NC(C)c2ccccc2)C(=O)N4(c3ccccc3))Cl
Standard InChI: InChI=1S/C26H24ClN3O3/c1-17(18-10-6-4-7-11-18)28-25-26(31)30(20-12-8-5-9-13-20)23(24(27)29-25)19-14-15-21(32-2)22(16-19)33-3/h4-17H,1-3H3,(H,28,29)/t17-/m0/s1
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)c4ccccc4

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.

14718711#43659
14728106#46119
14719037#46207

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.941 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.835; 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 · 14728050