Structure of molecule 38004

Molecule card · MolClass #38004

22401829

22401829: 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
22401829Mitochondrial Fusion · compound_name
MolClass ID
38004
InChIKey
ODMKKRILABMFFK-CGOBSMCZSA-N
Canonical SMILES
Nc1nonc1n4nnc(C(=O)NN=Cc2cc(ccc2(O))Br)c4(CSC3=NCCS3)
Standard InChI
InChI=1S/C16H14BrN9O3S2/c17-9-1-2-11(27)8(5-9)6-20-22-15(28)12-10(7-31-16-19-3-4-30-16)26(25-21-12)14-13(18)23-29-24-14/h1-2,5-6,27H,3-4,7H2,(H2,18,23)(H,22,28)/b20-6+
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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
220.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
524.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.301
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 · 22401829