Molecule card · MolClass #44776

14740936

14740936: 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: 14740936Mitochondrial Fusion · compound_name
MolClass ID: 44776
InChIKey: IWGQCVNAPZVRGO-LDADJPATSA-N
Canonical SMILES: CC4=C(NC=C2C(=O)NC(=O)N(Cc1ccc(F)cc1)C2(=O))C(=O)N(c3ccccc3)N4(C)
Standard InChI: InChI=1S/C23H20FN5O4/c1-14-19(22(32)29(27(14)2)17-6-4-3-5-7-17)25-12-18-20(30)26-23(33)28(21(18)31)13-15-8-10-16(24)11-9-15/h3-12,25H,13H2,1-2H3,(H,26,30,33)/b18-12+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)NC=C3[CH]N[CH]N([CH]3)Cc4ccccc4

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.

14742191#43220
14729660#43447
14729566#46105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.342; 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 · 14740936