Structure of molecule 48684

Molecule card · MolClass #48684

24823104

24823104: 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
24823104Mitochondrial Fusion · compound_name
MolClass ID
48684
InChIKey
YNAXYFYEHPXECK-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCNC(=O)CSc1ccsc1[N+](=O)[O-])c(c2)OC
Standard InChI
InChI=1S/C16H18N2O5S2/c1-22-12-4-3-11(13(9-12)23-2)5-7-17-15(19)10-25-14-6-8-24-16(14)18(20)21/h3-4,6,8-9H,5,7,10H2,1-2H3,(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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
144.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.457 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.648
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 · 24823104