Structure of molecule 49544

Molecule card · MolClass #49544

24794387

24794387: 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
24794387Mitochondrial Fusion · compound_name
MolClass ID
49544
InChIKey
CDNPZGHQQDRBNX-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)NC(=O)C(NC2CCCCC2)=S
Standard InChI
InChI=1S/C15H20N2O2S/c1-19-13-9-5-8-12(10-13)16-14(18)15(20)17-11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3,(H,16,18)(H,17,20)
Stored Murcko scaffold
c1ccc(cc1)N[CH][CH]NC2CCCCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
82.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
292.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.714
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 · 24794387