Structure of molecule 49611

Molecule card · MolClass #49611

24791116

24791116: 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
24791116Mitochondrial Fusion · compound_name
MolClass ID
49611
InChIKey
LUMWIKURSWMBBN-UHFFFAOYSA-N
Canonical SMILES
COCCN(C(C)c1ccco1)C(Nc2cc(C)cc(C)c2)=S
Standard InChI
InChI=1S/C18H24N2O2S/c1-13-10-14(2)12-16(11-13)19-18(23)20(7-9-21-4)15(3)17-6-5-8-22-17/h5-6,8,10-12,15H,7,9H2,1-4H3,(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 · 24791116