Structure of molecule 51102

Molecule card · MolClass #51102

17408759

17408759: 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
17408759Mitochondrial Fusion · compound_name
MolClass ID
51102
InChIKey
JBDRAQPCORIQNI-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C(C(=O)NC2CCCC2)N(Cc3ccccc3)C(=O)c4nsc(c4Cl)Cl
Standard InChI
InChI=1S/C25H25Cl2N3O3S/c1-33-19-13-11-17(12-14-19)22(24(31)28-18-9-5-6-10-18)30(15-16-7-3-2-4-8-16)25(32)21-20(26)23(27)34-29-21/h2-4,7-8,11-14,18,22H,5-6,9-10,15H2,1H3,(H,28,31)
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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
99.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
518.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.92
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 · 17408759