Molecule card · MolClass #35726

17513837

17513837: 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: 17513837Mitochondrial Fusion · compound_name
MolClass ID: 35726
InChIKey: IDBWSLIWROIECZ-UHFFFAOYSA-O
Canonical SMILES: CN4C(=O)C=C(NC(=O)C[n+]3cc(c1ccccc1)n2CCCc23)N(C)C4(=O)
Standard InChI: InChI=1S/C20H21N5O3/c1-22-16(11-19(27)23(2)20(22)28)21-17(26)13-24-12-15(14-7-4-3-5-8-14)25-10-6-9-18(24)25/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3/p+1
Stored Murcko scaffold: n1cnc(cc1)N[CH]C[n+]2cc(-c3ccccc3)n4c2CCC4

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.

17513897#35776
17514063#35789
17514065#35790

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.662; 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 · 17513837