Structure of molecule 38238

Molecule card · MolClass #38238

22401742

22401742: 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
22401742Mitochondrial Fusion · compound_name
MolClass ID
38238
InChIKey
JMNMGSZGHDKKOM-IFRROFPPSA-N
Canonical SMILES
Nc1nonc1n4nnc(C(=O)NN=Cc2ccc(cc2)Br)c4(CSC3=NCCS3)
Standard InChI
InChI=1S/C16H14BrN9O2S2/c17-10-3-1-9(2-4-10)7-20-22-15(27)12-11(8-30-16-19-5-6-29-16)26(25-21-12)14-13(18)23-28-24-14/h1-4,7H,5-6,8H2,(H2,18,23)(H,22,27)/b20-7+
Stored Murcko scaffold
n1nn(-c2nonc2)c(c1[CH]NN=Cc3ccccc3)CSC4=NCCS4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
200.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
508.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.707
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 · 22401742