Structure of molecule 28680

Molecule card · MolClass #28680

24802802

24802802: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24802802Antifungal Pump Inhibitors · compound_name
24802802Mitochondrial Fusion · compound_name
MolClass ID
28680
InChIKey
YDEAVADCTJTCKL-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N1N=C(N)SC1(C)(C)
Standard InChI
InChI=1S/C6H11N3OS/c1-4(10)9-6(2,3)11-5(7)8-9/h1-3H3,(H2,7,8)
Stored Murcko scaffold
N=1[N]CSC1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
83.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
173.237 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.722
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24802802

  • Mitochondrial Fusion

    Dataset #19 · 24802802