Molecule card · MolClass #46105

14729566

14729566: 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: 14729566Mitochondrial Fusion · compound_name
MolClass ID: 46105
InChIKey: FNMNMAGGCMFWKG-CPNJWEJPSA-N
Canonical SMILES: COc1ccc(cc1)CN4C(=O)NC(=O)C(=CNC3=C(C)N(C)N(c2ccccc2)C3(=O))C4(=O)
Standard InChI: InChI=1S/C24H23N5O5/c1-15-20(23(32)29(27(15)2)17-7-5-4-6-8-17)25-13-19-21(30)26-24(33)28(22(19)31)14-16-9-11-18(34-3)12-10-16/h4-13,25H,14H2,1-3H3,(H,26,30,33)/b19-13+
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
14740936#44776

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.096; 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 · 14729566