Structure of molecule 40457

Molecule card · MolClass #40457

14737839

14737839: 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
14737839Mitochondrial Fusion · compound_name
MolClass ID
40457
InChIKey
WNJVRSCYRFTMKR-UHFFFAOYSA-N
Canonical SMILES
CCC(Cc1ccccc1)NC(=O)CSc2ccsc2[N+](=O)[O-]
Standard InChI
InChI=1S/C16H18N2O3S2/c1-2-13(10-12-6-4-3-5-7-12)17-15(19)11-23-14-8-9-22-16(14)18(20)21/h3-9,13H,2,10-11H2,1H3,(H,17,19)
Stored Murcko scaffold
s1ccc(SC[CH]NCCc2ccccc2)c1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
125.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.636
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 · 14737839