Structure of molecule 43467

Molecule card · MolClass #43467

14742062

14742062: 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
14742062Mitochondrial Fusion · compound_name
MolClass ID
43467
InChIKey
DCMRQASXAKJPNE-UHFFFAOYSA-N
Canonical SMILES
COC(=O)CNC(=O)CN3C(=O)N(c1ccc(cc1)Cl)C(N(O)C(=O)Nc2ccc(cc2)Cl)C3(C)(C)
Standard InChI
InChI=1S/C23H25Cl2N5O6/c1-23(2)20(30(35)21(33)27-16-8-4-14(24)5-9-16)29(17-10-6-15(25)7-11-17)22(34)28(23)13-18(31)26-12-19(32)36-3/h4-11,20,35H,12-13H2,1-3H3,(H,26,31)(H,27,33)
Stored Murcko scaffold
[N]1[CH]N(c2ccccc2)C([N][CH]Nc3ccccc3)C1

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
131.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
538.381 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.322
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 · 14742062