Structure of molecule 49288

Molecule card · MolClass #49288

24813191

24813191: 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
24813191Mitochondrial Fusion · compound_name
MolClass ID
49288
InChIKey
YFVRWYRQLXSZLE-UHFFFAOYSA-N
Canonical SMILES
CC1=CC(C=C(C)O1)=Cc3[n+](C)c2ccccc2s3
Standard InChI
InChI=1S/C16H16NOS/c1-11-8-13(9-12(2)18-11)10-16-17(3)14-6-4-5-7-15(14)19-16/h4-10H,1-3H3/q+1
Stored Murcko scaffold
O1C=CC(C=C1)=Cc2sc3ccccc3[nH+]2

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
41.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.977
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 · 24813191