Molecule card · MolClass #46353

17516921

17516921: 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: 17516921Mitochondrial Fusion · compound_name
MolClass ID: 46353
InChIKey: RPJWRECVJHBARY-UHFFFAOYSA-N
Canonical SMILES: CC(C)Cn3c(nc2c3(C(=O)NC(=O)N2(Cc1ccccc1)))c4cc(ccc4Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H20ClN5O4/c1-13(2)11-26-18-20(24-19(26)16-10-15(28(31)32)8-9-17(16)23)27(22(30)25-21(18)29)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,25,29,30)
Stored Murcko scaffold: n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4ccccc4

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.

49675519#34357
24837650#43262
22402002#47699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.96; 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 · 17516921