Structure of molecule 48464

Molecule card · MolClass #48464

22414555

22414555: 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
22414555Mitochondrial Fusion · compound_name
MolClass ID
48464
InChIKey
IJPZQEGABRNUQT-UHFFFAOYSA-N
Canonical SMILES
O=C(CN2C(=O)c1ccccc1C2(=O))NNC3=NS(=O)(=O)c4ccccc34
Standard InChI
InChI=1S/C17H12N4O5S/c22-14(9-21-16(23)10-5-1-2-6-11(10)17(21)24)18-19-15-12-7-3-4-8-13(12)27(25,26)20-15/h1-8H,9H2,(H,18,22)(H,19,20)
Stored Murcko scaffold
n1sc2ccccc2c1NN[CH]Cn3cc4ccccc4c3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
133.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.368 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.668
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 · 22414555