Structure of molecule 47693

Molecule card · MolClass #47693

24791886

24791886: 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
24791886Mitochondrial Fusion · compound_name
MolClass ID
47693
InChIKey
JNIXXFNEFHAVPW-UHFFFAOYSA-N
Canonical SMILES
NC2=C(C(=O)CN2(NC(=O)c1ccc(cc1)[N+](=O)[O-]))c3nc(cs3)c4ccc(cc4)Br
Standard InChI
InChI=1S/C20H14BrN5O4S/c21-13-5-1-11(2-6-13)15-10-31-20(23-15)17-16(27)9-25(18(17)22)24-19(28)12-3-7-14(8-4-12)26(29)30/h1-8,10H,9,22H2,(H,24,28)
Stored Murcko scaffold
n1c(scc1-c2ccccc2)C3=CN(N[CH]c4ccccc4)C[CH]3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
159.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.678
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 · 24791886