Molecule card · MolClass #51340

16953183

16953183: 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: 16953183Mitochondrial Fusion · compound_name
MolClass ID: 51340
InChIKey: KQFQDPQDZXEMJO-UHFFFAOYSA-N
Canonical SMILES: CN1CCN(CC1)c3cc(nc2cc(nn23)c4ccc(F)cc4)c5ccccc5
Standard InChI: InChI=1S/C23H22FN5/c1-27-11-13-28(14-12-27)23-16-20(17-5-3-2-4-6-17)25-22-15-21(26-29(22)23)18-7-9-19(24)10-8-18/h2-10,15-16H,11-14H2,1H3
Stored Murcko scaffold: n1c(cc(n2nc(cc12)-c3ccccc3)N4CCNCC4)-c5ccccc5

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.

14726610#35336
14726663#51817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.287; 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 · 16953183