Structure of molecule 35781

Molecule card · MolClass #35781

14740796

14740796: 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
14740796Mitochondrial Fusion · compound_name
MolClass ID
35781
InChIKey
PLQQRZCLRZWSHP-YVLHZVERSA-N
Canonical SMILES
CCCN2C([N+]([O-])=Cc1cccnc1)C(C)(C)SC2=S
Standard InChI
InChI=1S/C14H19N3OS2/c1-4-8-16-12(14(2,3)20-13(16)19)17(18)10-11-6-5-7-15-9-11/h5-7,9-10,12H,4,8H2,1-3H3/b17-10-
Stored Murcko scaffold
n1cccc(c1)C=[NH+]C2[N][CH]SC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
99.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.453 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.556
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 · 14740796