Structure of molecule 37138

Molecule card · MolClass #37138

17408581

17408581: 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
17408581Mitochondrial Fusion · compound_name
MolClass ID
37138
InChIKey
ORBZWCTVLYWOON-UHFFFAOYSA-N
Canonical SMILES
CNc4nc3nc(O)c2c(OC(N)=C(C#N)C2(c1cccc(F)c1))c3s4
Standard InChI
InChI=1S/C17H12FN5O2S/c1-21-17-23-15-13(26-17)12-11(16(24)22-15)10(9(6-19)14(20)25-12)7-3-2-4-8(18)5-7/h2-5,10H,20H2,1H3,(H2,21,22,23,24)
Stored Murcko scaffold
n1csc2c1ncc3c2OC=CC3c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
145.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.414
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 · 17408581