Molecule card · MolClass #45792

17507105

17507105: 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: 17507105Mitochondrial Fusion · compound_name
MolClass ID: 45792
InChIKey: NZFOESZNHQPLBW-UHFFFAOYSA-N
Canonical SMILES: C[N+](C)(CC#Cc1ccccc1)CC(=O)c2ccccc2
Standard InChI: InChI=1S/C19H20NO/c1-20(2,15-9-12-17-10-5-3-6-11-17)16-19(21)18-13-7-4-8-14-18/h3-8,10-11,13-14H,15-16H2,1-2H3/q+1
Stored Murcko scaffold: C(#CC[NH2+]C[CH]c1ccccc1)c2ccccc2

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.

17510288#43771
17510054#44236
17510520#47401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.603; 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 · 17507105