Structure of molecule 46971

Molecule card · MolClass #46971

24792070

24792070: 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
24792070Mitochondrial Fusion · compound_name
MolClass ID
46971
InChIKey
XLWQJNOLXOZJFU-SSDVNMTOSA-N
Canonical SMILES
C=CCn5cc(C=NN2C(=O)C3C1C=CC(C1)C3(C2(=O)))c4ccccc45
Standard InChI
InChI=1S/C21H19N3O2/c1-2-9-23-12-15(16-5-3-4-6-17(16)23)11-22-24-20(25)18-13-7-8-14(10-13)19(18)21(24)26/h2-8,11-14,18-19H,1,9-10H2/b22-11+
Stored Murcko scaffold
N(=Cc1c[nH]c2ccccc12)N3[CH]C4C5C=CC(C5)C4[CH]3

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
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
54.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.448
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 · 24792070