Molecule card · MolClass #50393

17513291

17513291: 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: 17513291Mitochondrial Fusion · compound_name
MolClass ID: 50393
InChIKey: SYFYIPXTUIFNIB-JXMROGBWSA-N
Canonical SMILES: O=C(C=Cc1ccc(cc1)Cl)N2CCN(CC2)c3ccccc3[N+](=O)[O-]
Standard InChI: InChI=1S/C19H18ClN3O3/c20-16-8-5-15(6-9-16)7-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-18(17)23(25)26/h1-10H,11-14H2/b10-7+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]N2CCN(c3ccccc3)CC2

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.

22407636#50053
CCOc1ccccc1N1CCN(CC1)C(=O)C=Cc1ccc(F)cc1#152594

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.818 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.286; 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 · 17513291