Structure of molecule 36430

Molecule card · MolClass #36430

14743820

14743820: 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
14743820Mitochondrial Fusion · compound_name
MolClass ID
36430
InChIKey
NAPRTHOMLXDZPW-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)c3c[n+]5CC(c2ccc(cc2)Cl)=C4CCCCn3c45
Standard InChI
InChI=1S/C22H20ClN2/c23-18-11-9-16(10-12-18)20-14-24-15-21(17-6-2-1-3-7-17)25-13-5-4-8-19(20)22(24)25/h1-3,6-7,9-12,15H,4-5,8,13-14H2/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2c[n+]3c4C(=C(c5ccccc5)C3)CCCCn24

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
8.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.861 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.611
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 · 14743820