Molecule card · MolClass #47261

17509262

17509262: 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: 17509262Mitochondrial Fusion · compound_name
MolClass ID: 47261
InChIKey: ZBIHFROCNUQJJD-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CCCn1nc(c(c1(C))Cl)[N+](=O)[O-])c2ccccc2
Standard InChI: InChI=1S/C16H19ClN4O3/c1-11(13-7-4-3-5-8-13)18-14(22)9-6-10-20-12(2)15(17)16(19-20)21(23)24/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,22)
Stored Murcko scaffold: n1cccn1CCC[CH]NCc2ccccc2

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.

24781011#42614
17509294#45427

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.551; 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 · 17509262