Structure of molecule 50859

Molecule card · MolClass #50859

17414696

17414696: 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
17414696Mitochondrial Fusion · compound_name
MolClass ID
50859
InChIKey
CNIGBTUTULUDBP-UHFFFAOYSA-N
Canonical SMILES
O=C(NC(N1CCN(CC1)c2c(cccc2Cl)[N+](=O)[O-])=S)c3cccs3
Standard InChI
InChI=1S/C16H15ClN4O3S2/c17-11-3-1-4-12(21(23)24)14(11)19-6-8-20(9-7-19)16(25)18-15(22)13-5-2-10-26-13/h1-5,10H,6-9H2,(H,18,22,25)
Stored Murcko scaffold
s1cccc1[CH]N[CH]N2CCN(c3ccccc3)CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
139.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.901 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.64
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 · 17414696