Structure of molecule 29712

Molecule card · MolClass #29712

14719047

14719047: 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
14719047Antifungal Pump Inhibitors · compound_name
MolClass ID
29712
InChIKey
GQCBKKJNNAUWNC-UHFFFAOYSA-N
Canonical SMILES
CC2CC(=Nc1ccccc1S2)S
Standard InChI
InChI=1S/C10H11NS2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)
Stored Murcko scaffold
N1=CCCSc2ccccc12

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
76.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
209.334 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.589
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 · 14719047