Structure of molecule 39719

Molecule card · MolClass #39719

14745977

14745977: 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
14745977Mitochondrial Fusion · compound_name
MolClass ID
39719
InChIKey
UQRJGJSZFBDWCL-UHFFFAOYSA-N
Canonical SMILES
CCCCOC2(NC(NN=C2(c1ccccc1))=S)(c3ccccc3)
Standard InChI
InChI=1S/C19H21N3OS/c1-2-3-14-23-19(16-12-8-5-9-13-16)17(21-22-18(24)20-19)15-10-6-4-7-11-15/h4-13H,2-3,14H2,1H3,(H2,20,22,24)
Stored Murcko scaffold
N=1N[CH]NC(c2ccccc2)C1c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
77.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
339.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.233
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 · 14745977