Structure of molecule 50288

Molecule card · MolClass #50288

17517083

17517083: 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
17517083Mitochondrial Fusion · compound_name
MolClass ID
50288
InChIKey
QIXVLLKJHLHITP-UZYVYHOESA-N
Canonical SMILES
COc1cccc(c1)NC(NN=C3CCCCc2ccccc23)=S
Standard InChI
InChI=1S/C19H21N3OS/c1-23-16-10-6-9-15(13-16)20-19(24)22-21-18-12-5-3-8-14-7-2-4-11-17(14)18/h2,4,6-7,9-11,13H,3,5,8,12H2,1H3,(H2,20,22,24)/b21-18-
Stored Murcko scaffold
N(N[CH]Nc1ccccc1)=C2c3ccccc3CCCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
77.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.274
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 · 17517083