Structure of molecule 51314

Molecule card · MolClass #51314

16952658

16952658: 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
16952658Mitochondrial Fusion · compound_name
MolClass ID
51314
InChIKey
CZENQEBSMFTWFN-XDJHFCHBSA-N
Canonical SMILES
Cc5nc(N3N=C1C(CCCC1C3(c2ccc(F)cc2))=Cc4ccc(F)cc4)sc5C(=O)N(C)C
Standard InChI
InChI=1S/C27H26F2N4OS/c1-16-25(26(34)32(2)3)35-27(30-16)33-24(18-9-13-21(29)14-10-18)22-6-4-5-19(23(22)31-33)15-17-7-11-20(28)12-8-17/h7-15,22,24H,4-6H2,1-3H3/b19-15+
Stored Murcko scaffold
n1ccsc1N2N=C3C(=Cc4ccccc4)CCCC3C2c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
77.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
492.585 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.075
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 · 16952658