Structure of molecule 40944

Molecule card · MolClass #40944

24796331

24796331: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24796331Mitochondrial Fusion · compound_name
MolClass ID
40944
InChIKey
FUJQEWDOUPMCMC-MOSHPQCFSA-N
Canonical SMILES
NS(=O)(=O)c1ccc(cc1)NN=C2C(=O)NN3C(=O)C=4CCCCC=4(N=C23)
Standard InChI
InChI=1S/C16H16N6O4S/c17-27(25,26)10-7-5-9(6-8-10)19-20-13-14-18-12-4-2-1-3-11(12)16(24)22(14)21-15(13)23/h5-8,19H,1-4H2,(H,21,23)(H2,17,25,26)/b20-13-
Stored Murcko scaffold
N(Nc1ccccc1)=C2[CH]NN3[CH]C4=C(N=C23)CCCC4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
154.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.743
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 · 24796331