Structure of molecule 52305

Molecule card · MolClass #52305

864313

864313: 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
864313Mitochondrial Fusion · compound_name
MolClass ID
52305
InChIKey
LEVKDFVAYKKCJS-UHFFFAOYSA-N
Canonical SMILES
Cc4cc(N1CCN(CC1)C(=O)c2ccco2)n5ncc(c3ccccc3)c5(n4)
Standard InChI
InChI=1S/C22H21N5O2/c1-16-14-20(25-9-11-26(12-10-25)22(28)19-8-5-13-29-19)27-21(24-16)18(15-23-27)17-6-3-2-4-7-17/h2-8,13-15H,9-12H2,1H3
Stored Murcko scaffold
n1ccc(n2ncc(-c3ccccc3)c12)N4CCN([CH]c5occc5)CC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.618
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 · 864313