Structure of molecule 39112

Molecule card · MolClass #39112

14724604

14724604: 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
14724604Mitochondrial Fusion · compound_name
MolClass ID
39112
InChIKey
LDHQFOMSVYYZTI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NC2=NN(C(C)=O)C(C)(CS(=O)(=O)c1ccc(C)c(C)c1)S2
Standard InChI
InChI=1S/C16H21N3O4S2/c1-10-6-7-14(8-11(10)2)25(22,23)9-16(5)19(13(4)21)18-15(24-16)17-12(3)20/h6-8H,9H2,1-5H3,(H,17,18,20)
Stored Murcko scaffold
N=1[N]C(SC1)CSc2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
129.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.512
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 · 14724604