Structure of molecule 45053

Molecule card · MolClass #45053

17516163

17516163: 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
17516163Mitochondrial Fusion · compound_name
MolClass ID
45053
InChIKey
CUQUHBIPXJNCAZ-UHFFFAOYSA-N
Canonical SMILES
Nc3c2C(=O)NC(=O)N(c1ccccc1)c2sc3C(=O)c4ccc(cc4)Cl
Standard InChI
InChI=1S/C19H12ClN3O3S/c20-11-8-6-10(7-9-11)15(24)16-14(21)13-17(25)22-19(26)23(18(13)27-16)12-4-2-1-3-5-12/h1-9H,21H2,(H,22,25,26)
Stored Murcko scaffold
s1c([CH]c2ccccc2)cc3[CH]N[CH]N(c4ccccc4)c13

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
120.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.837 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.587
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 · 17516163