Structure of molecule 42731

Molecule card · MolClass #42731

22406034

22406034: 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
22406034Mitochondrial Fusion · compound_name
MolClass ID
42731
InChIKey
XCEDWPQZPHFRQD-UHFFFAOYSA-N
Canonical SMILES
Cc3nnc(SCC(=O)NN2C(=O)NC1(CCCCC1)C2(=O))s3
Standard InChI
InChI=1S/C13H17N5O3S2/c1-8-15-16-12(23-8)22-7-9(19)17-18-10(20)13(14-11(18)21)5-3-2-4-6-13/h2-7H2,1H3,(H,14,21)(H,17,19)
Stored Murcko scaffold
n1nc(sc1)SC[CH]NN2[CH]NC3([CH]2)CCCCC3

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
8
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
157.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.438 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.426
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 · 22406034