Molecule card · MolClass #31317
24822085
24822085: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24822085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31317
- InChIKey
- VLIXWSAXCYRWFX-GDNBJRDFSA-N
- Canonical SMILES
- O=C(NN=Cc1cccs1)c2c(ccs2)n3cccc3
- Standard InChI
- InChI=1S/C14H11N3OS2/c18-14(16-15-10-11-4-3-8-19-11)13-12(5-9-20-13)17-6-1-2-7-17/h1-10H,(H,16,18)/b15-10-
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]c2sccc2-n3cccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 24822085