Structure of molecule 49730

Molecule card · MolClass #49730

24784439

24784439: 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
24784439Mitochondrial Fusion · compound_name
MolClass ID
49730
InChIKey
VXBJAJNAEFZEHR-UHFFFAOYSA-N
Canonical SMILES
COCCN(C(C)c1ccco1)C(Nc2ccc(C)c(C)c2)=S
Standard InChI
InChI=1S/C18H24N2O2S/c1-13-7-8-16(12-14(13)2)19-18(23)20(9-11-21-4)15(3)17-6-5-10-22-17/h5-8,10,12,15H,9,11H2,1-4H3,(H,19,23)
Stored Murcko scaffold
[N]([CH]Nc1ccccc1)Cc2occc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
69.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.462 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.871
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 · 24784439