Structure of molecule 38627

Molecule card · MolClass #38627

17410305

17410305: 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
17410305Mitochondrial Fusion · compound_name
MolClass ID
38627
InChIKey
JBDUQDUPYHRVJM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)n3nc(N)c2C(=O)OC(=Nc23)N(C)C
Standard InChI
InChI=1S/C14H15N5O2/c1-8-4-6-9(7-5-8)19-12-10(11(15)17-19)13(20)21-14(16-12)18(2)3/h4-7H,1-3H3,(H2,15,17)
Stored Murcko scaffold
N1=CO[CH]c2cnn(-c3ccccc3)c12

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
85.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
285.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.703
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 · 17410305