Structure of molecule 50890

Molecule card · MolClass #50890

17415212

17415212: 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
17415212Mitochondrial Fusion · compound_name
MolClass ID
50890
InChIKey
LZIPXNVTYQCQDR-BPLVKSTGSA-N
Canonical SMILES
COc3ccccc3(C=CC=Nn1c(nnc1S)C2CCCCC2)
Standard InChI
InChI=1S/C18H22N4OS/c1-23-16-12-6-5-8-14(16)11-7-13-19-22-17(20-21-18(22)24)15-9-3-2-4-10-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,21,24)/b11-7-,19-13+
Stored Murcko scaffold
n1nc(n(N=CC=Cc2ccccc2)c1)C3CCCCC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.701
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 · 17415212