Molecule card · MolClass #46605

14741343

14741343: 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: 14741343Mitochondrial Fusion · compound_name
MolClass ID: 46605
InChIKey: UVEHUTYZRFYRBL-HZHRSRAPSA-N
Canonical SMILES: Cc1ccc(cc1)C(C)=NNC(=O)CC3N=C(Cc2ccccc2)NNC3(=O)
Standard InChI: InChI=1S/C21H23N5O2/c1-14-8-10-17(11-9-14)15(2)23-25-20(27)13-18-21(28)26-24-19(22-18)12-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,22,24)(H,25,27)(H,26,28)/b23-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CC2N=C(NN[CH]2)Cc3ccccc3

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.

14740792#45006
14725707#48209

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.793; 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 · 14741343