Structure of molecule 44713

Molecule card · MolClass #44713

24809543

24809543: 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
24809543Mitochondrial Fusion · compound_name
MolClass ID
44713
InChIKey
CKTUBRPTJQKUHE-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(C)n2cc(nn2)C(=O)NCc3ccccn3
Standard InChI
InChI=1S/C18H19N5O/c1-13-6-8-15(9-7-13)14(2)23-12-17(21-22-23)18(24)20-11-16-5-3-4-10-19-16/h3-10,12,14H,11H2,1-2H3,(H,20,24)
Stored Murcko scaffold
n1nn(cc1[CH]NCc2ncccc2)Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
72.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.598
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24809543