Structure of molecule 47041

Molecule card · MolClass #47041

4257018

4257018: 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
4257018Mitochondrial Fusion · compound_name
MolClass ID
47041
InChIKey
JHLHEDUVBRYZRI-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)N1CCOCC1)N4c3cccc2cccc(c23)S4(=O)(=O)
Standard InChI
InChI=1S/C17H18N2O4S/c1-12(17(20)18-8-10-23-11-9-18)19-14-6-2-4-13-5-3-7-15(16(13)14)24(19,21)22/h2-7,12H,8-11H2,1H3
Stored Murcko scaffold
O1CCN([CH]CN2Sc3cccc4cccc2c34)CC1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
75.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.082
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 · 4257018