Structure of molecule 51819

Molecule card · MolClass #51819

14726673

14726673: 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
14726673Mitochondrial Fusion · compound_name
MolClass ID
51819
InChIKey
YVCQBCJHRUNBFT-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)c3cc4nc(C)cc(N2CC(C)CC(C)C2)n4(n3)
Standard InChI
InChI=1S/C21H26N4O/c1-14-9-15(2)13-24(12-14)21-10-16(3)22-20-11-19(23-25(20)21)17-5-7-18(26-4)8-6-17/h5-8,10-11,14-15H,9,12-13H2,1-4H3
Stored Murcko scaffold
n1ccc(n2nc(cc12)-c3ccccc3)N4CCCCC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
42.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.142
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 · 14726673