Structure of molecule 49998

Molecule card · MolClass #49998

22409612

22409612: 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
22409612Mitochondrial Fusion · compound_name
MolClass ID
49998
InChIKey
SOGVLVLJMVAFPR-UHFFFAOYSA-N
Canonical SMILES
Cc1nn(CCC(=N)S)c2nc(cc(c12)C(F)(F)F)c3cccs3
Standard InChI
InChI=1S/C15H13F3N4S2/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)20-14(13)22(21-8)5-4-12(19)23/h2-3,6-7H,4-5H2,1H3,(H2,19,23)
Stored Murcko scaffold
n1cc2ccc(nc2[nH]1)-c3sccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
121.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
370.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.989
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 22409612