Structure of molecule 45218

Molecule card · MolClass #45218

22401771

22401771: 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
22401771Mitochondrial Fusion · compound_name
MolClass ID
45218
InChIKey
ZCRVHSPMHWSJDQ-UHFFFAOYSA-N
Canonical SMILES
Cc2c(C#N)c(N)nc3c1C(CC(=O)Nc1sc23)c4ccc(F)cc4
Standard InChI
InChI=1S/C18H13FN4OS/c1-8-12(7-20)17(21)23-15-14-11(9-2-4-10(19)5-3-9)6-13(24)22-18(14)25-16(8)15/h2-5,11H,6H2,1H3,(H2,21,23)(H,22,24)
Stored Murcko scaffold
n1cccc2sc3N[CH]CC(c4ccccc4)c3c12

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
120.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
352.387 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.298
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 · 22401771