Structure of molecule 50138

Molecule card · MolClass #50138

22406081

22406081: 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
22406081Mitochondrial Fusion · compound_name
MolClass ID
50138
InChIKey
JIODEUBRLZTWKM-UZYVYHOESA-N
Canonical SMILES
Cc1cccc(c1)NC(NN=C3CCCCc2ccccc23)=S
Standard InChI
InChI=1S/C19H21N3S/c1-14-7-6-10-16(13-14)20-19(23)22-21-18-12-5-3-9-15-8-2-4-11-17(15)18/h2,4,6-8,10-11,13H,3,5,9,12H2,1H3,(H2,20,22,23)/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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
68.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.796
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 · 22406081