Molecule card · MolClass #33274
26729008
26729008: 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
- 26729008Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33274
- InChIKey
- GTYUFSTVRXHBOH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)N=C2SCCS2)Cl
- Standard InChI
- InChI=1S/C9H8ClNS2/c10-7-3-1-2-4-8(7)11-9-12-5-6-13-9/h1-4H,5-6H2
- Stored Murcko scaffold
- N(=C1SCCS1)c2ccccc2
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.
- Cc1cccc(C)c1N=C1SCCS1#154721
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.752 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.157
- 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 · 26729008