Structure of molecule 52300

Molecule card · MolClass #52300

864717

864717: 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
864717Mitochondrial Fusion · compound_name
MolClass ID
52300
InChIKey
BJVVHVXNLXVRFS-UHFFFAOYSA-N
Canonical SMILES
Cc4cc(N1CCN(CC1)C(=O)c2ccco2)n5nc(C)c(c3ccccc3)c5(n4)
Standard InChI
InChI=1S/C23H23N5O2/c1-16-15-20(26-10-12-27(13-11-26)23(29)19-9-6-14-30-19)28-22(24-16)21(17(2)25-28)18-7-4-3-5-8-18/h3-9,14-15H,10-13H2,1-2H3
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
401.462 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.799
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 · 864717