Structure of molecule 50466

Molecule card · MolClass #50466

17513967

17513967: 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
17513967Mitochondrial Fusion · compound_name
MolClass ID
50466
InChIKey
RBCPBVNYTIFDIR-RIYZIHGNSA-N
Canonical SMILES
Cc3nc1ccccc1n3(N=Cc2ccc([N+](=O)[O-])s2)
Standard InChI
InChI=1S/C13H10N4O2S/c1-9-15-11-4-2-3-5-12(11)16(9)14-8-10-6-7-13(20-10)17(18)19/h2-8H,1H3/b14-8+
Stored Murcko scaffold
n1cn(N=Cc2sccc2)c3ccccc13

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
101.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.311 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.43
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 · 17513967