Structure of molecule 46021

Molecule card · MolClass #46021

14731042

14731042: 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
14731042Mitochondrial Fusion · compound_name
MolClass ID
46021
InChIKey
ZIXDZKNKIQUNRL-PEZBUJJGSA-N
Canonical SMILES
O=C(NN=C3C1CC2CC(C1)CC3(C2))c4cccs4
Standard InChI
InChI=1S/C15H18N2OS/c18-15(13-2-1-3-19-13)17-16-14-11-5-9-4-10(7-11)8-12(14)6-9/h1-3,9-12H,4-8H2,(H,17,18)/b16-14-
Stored Murcko scaffold
N(N[CH]c1sccc1)=C2C3CC4CC2CC(C3)C4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
69.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.383 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.18
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 · 14731042