Molecule card · MolClass #27817
26729397
26729397: 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
- 26729397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27817
- InChIKey
- HKWJPOANWWDRPT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(C(=O)NN)c1N(C)C
- Standard InChI
- InChI=1S/C8H13N3OS/c1-5-4-13-7(8(12)10-9)6(5)11(2)3/h4H,9H2,1-3H3,(H,10,12)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.206
- 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 · 26729397