Structure of molecule 42110

Molecule card · MolClass #42110

17403556

17403556: 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
17403556Mitochondrial Fusion · compound_name
MolClass ID
42110
InChIKey
BAPVFWDHAXAWCD-UHFFFAOYSA-N
Canonical SMILES
C#CC[N+]1(CCCC1)CC#Cc2ccccc2
Standard InChI
InChI=1S/C16H18N/c1-2-12-17(13-6-7-14-17)15-8-11-16-9-4-3-5-10-16/h1,3-5,9-10H,6-7,12-15H2/q+1
Stored Murcko scaffold
C(#CC[NH+]1CCCC1)c2ccccc2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
0 Ų
CDK 2.12 · 2026-08-19
Molecular weight
224.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.016
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 · 17403556