Structure of molecule 47166

Molecule card · MolClass #47166

24799300

24799300: 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
24799300Mitochondrial Fusion · compound_name
MolClass ID
47166
InChIKey
IGOJKWAEYOPVQD-UHFFFAOYSA-N
Canonical SMILES
CC(C)=CCN3CCN(Cc1ccc2nsnc2(c1))CC3(CCO)
Standard InChI
InChI=1S/C18H26N4OS/c1-14(2)5-7-22-9-8-21(13-16(22)6-10-23)12-15-3-4-17-18(11-15)20-24-19-17/h3-5,11,16,23H,6-10,12-13H2,1-2H3
Stored Murcko scaffold
n1snc2cc(ccc12)CN3CCNCC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.492 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.49
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 · 24799300