Structure of molecule 43228

Molecule card · MolClass #43228

14733179

14733179: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14733179Mitochondrial Fusion · compound_name
MolClass ID
43228
InChIKey
GJAQSWVFYUZJGE-XNUQMYNASA-N
Canonical SMILES
N#Cc2c(CC=NOCc1c(F)cccc1Cl)snc2Sc3ncc(cc3Cl)C(F)(F)F
Standard InChI
InChI=1S/C19H10Cl2F4N4OS2/c20-13-2-1-3-15(22)12(13)9-30-28-5-4-16-11(7-26)17(29-32-16)31-18-14(21)6-10(8-27-18)19(23,24)25/h1-3,5-6,8H,4,9H2/b28-5-
Stored Murcko scaffold
N(OCc1ccccc1)=CCc2snc(Sc3ncccc3)c2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
521.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.972
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 · 14733179