Molecule card · MolClass #48210

22401892

22401892: 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: 22401892Mitochondrial Fusion · compound_name
MolClass ID: 48210
InChIKey: HQGLOCBEIOZESH-UHFFFAOYSA-N
Canonical SMILES: CCNc1nc(N)nc(n1)c2cc(ccc2(O))Cl
Standard InChI: InChI=1S/C11H12ClN5O/c1-2-14-11-16-9(15-10(13)17-11)7-5-6(12)3-4-8(7)18/h3-5,18H,2H2,1H3,(H3,13,14,15,16,17)
Stored Murcko scaffold: n1cnc(nc1)-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.

74374067#29900
22400420#41064
17386393#41073
17386344#45879
17508735#46250
17507912#48475
17401457#48567

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 265.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.852; 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 · 22401892