Structure of molecule 51135

Molecule card · MolClass #51135

17407781

17407781: 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
17407781Mitochondrial Fusion · compound_name
MolClass ID
51135
InChIKey
VCLONBYRGPOZAI-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)C(C(=O)NC2CCCC2)N(Cc3ccccc3)C(=O)c4nsc(c4Cl)Cl
Standard InChI
InChI=1S/C26H27Cl2N3O3S/c1-2-34-20-14-12-18(13-15-20)23(25(32)29-19-10-6-7-11-19)31(16-17-8-4-3-5-9-17)26(33)22-21(27)24(28)35-30-22/h3-5,8-9,12-15,19,23H,2,6-7,10-11,16H2,1H3,(H,29,32)
Stored Murcko scaffold
n1sccc1[CH]N(Cc2ccccc2)C([CH]NC3CCCC3)c4ccccc4

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.

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
99.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
532.484 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.343
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 · 17407781