Structure of molecule 48987

Molecule card · MolClass #48987

24829246

24829246: 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
24829246Mitochondrial Fusion · compound_name
MolClass ID
48987
InChIKey
XHPUYICJDOILJN-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1ccc(cc1)[n+]3c(cc(cc3(c2ccccc2))c4ccccc4)c5ccccc5
Standard InChI
InChI=1S/C31H27N2/c1-32(2)28-18-20-29(21-19-28)33-30(25-14-8-4-9-15-25)22-27(24-12-6-3-7-13-24)23-31(33)26-16-10-5-11-17-26/h3-23H,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2cc(-c3ccccc3)[n+](-c4ccccc4)c(c2)-c5ccccc5

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
7.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
427.561 g/mol
CDK 2.12 · 2026-08-19
XLogP
10.21
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 · 24829246