Structure of molecule 27799

Molecule card · MolClass #27799

24788014

24788014: 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
24788014Antifungal Pump Inhibitors · compound_name
24788014Mitochondrial Fusion · compound_name
MolClass ID
27799
InChIKey
VYGBVPOHBURDGB-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1CSC(N1)c2ccco2
Standard InChI
InChI=1S/C8H9NO3S/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
Stored Murcko scaffold
o1cccc1C2SCCN2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
87.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
199.228 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.222
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 · 24788014

  • Mitochondrial Fusion

    Dataset #19 · 24788014