Molecule card · MolClass #29714
3712716
3712716: 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
- 3712716Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29714
- InChIKey
- XVIAWTPJNLNQLJ-UHFFFAOYSA-N
- Canonical SMILES
- c1csc(n1)N=CNc2nccs2
- Standard InChI
- InChI=1S/C7H6N4S2/c1-3-12-6(8-1)10-5-11-7-9-2-4-13-7/h1-5H,(H,8,9,10,11)
- Stored Murcko scaffold
- n1ccsc1N=CNc2nccs2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.107
- 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 · 3712716