Molecule card · MolClass #51071

17409941

17409941: 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: 17409941Mitochondrial Fusion · compound_name
MolClass ID: 51071
InChIKey: BKRHVTUEHCGVJS-UHFFFAOYSA-N
Canonical SMILES: O=C2C=C(C(=NN2(Cc1ccc(cc1Cl)Cl))c3ccccc3)N4CCCCC4
Standard InChI: InChI=1S/C22H21Cl2N3O/c23-18-10-9-17(19(24)13-18)15-27-21(28)14-20(26-11-5-2-6-12-26)22(25-27)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2
Stored Murcko scaffold: N1=C(c2ccccc2)C(=C[CH]N1Cc3ccccc3)N4CCCCC4

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.

24821604#49163
24821608#49164
24821609#49165
24819825#49189
17409763#51069
17409955#51091
17402696#51188

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.528; 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 · 17409941