Structure of molecule 37349

Molecule card · MolClass #37349

24823711

24823711: 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
24823711Mitochondrial Fusion · compound_name
MolClass ID
37349
InChIKey
BBCOKDSDZXXYGC-UHFFFAOYSA-N
Canonical SMILES
CSc1nc(N)c3c(n1)OC(N)=C(C#N)C3(c2cccnc2)
Standard InChI
InChI=1S/C14H12N6OS/c1-22-14-19-11(16)10-9(7-3-2-4-18-6-7)8(5-15)12(17)21-13(10)20-14/h2-4,6,9H,17H2,1H3,(H2,16,19,20)
Stored Murcko scaffold
n1cnc2OC=CC(c3cnccc3)c2c1

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
149.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.351 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.825
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 · 24823711