Molecule card · MolClass #49372

24808858

24808858: 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: 24808858Mitochondrial Fusion · compound_name
MolClass ID: 49372
InChIKey: SNPPCSIYVHPCCW-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N1CCN(CC1)c2ccc(cc2Cl)NC(=O)c3ccc(o3)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H19ClN4O5/c1-2-16(24)22-9-7-21(8-10-22)14-4-3-12(11-13(14)19)20-18(25)15-5-6-17(28-15)23(26)27/h3-6,11H,2,7-10H2,1H3,(H,20,25)
Stored Murcko scaffold: [N]1CCN(c2ccc(cc2)N[CH]c3occc3)CC1

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.

24808856#49371
24786849#49695

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.393; 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 · 24808858