Structure of molecule 50284

Molecule card · MolClass #50284

17517109

17517109: 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
17517109Mitochondrial Fusion · compound_name
MolClass ID
50284
InChIKey
RMAKVAMNXJJDDC-OBGWFSINSA-N
Canonical SMILES
C=C(C)CNC(NN=C2CCCCc1ccccc12)=S
Standard InChI
InChI=1S/C16H21N3S/c1-12(2)11-17-16(20)19-18-15-10-6-4-8-13-7-3-5-9-14(13)15/h3,5,7,9H,1,4,6,8,10-11H2,2H3,(H2,17,19,20)/b18-15+
Stored Murcko scaffold
c1ccc2c(c1)[CH]CCCC2

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
68.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.259
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 · 17517109