Structure of molecule 43678

Molecule card · MolClass #43678

4244219

4244219: 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
4244219Mitochondrial Fusion · compound_name
MolClass ID
43678
InChIKey
KGMJXIAHYFXEBM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(F))N3C(=O)CSC3(c2cccnc2)
Standard InChI
InChI=1S/C15H13FN2OS/c1-10-4-5-12(7-13(10)16)18-14(19)9-20-15(18)11-3-2-6-17-8-11/h2-8,15H,9H2,1H3
Stored Murcko scaffold
n1cccc(c1)C2SC[CH]N2c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.342 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.241
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 · 4244219