Molecule card · MolClass #32574
24831756
24831756: 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
- 24831756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32574
- InChIKey
- RTQZMVZJAILMTG-UHFFFAOYSA-N
- Canonical SMILES
- CCCC2=Nc1ccccc1N2C(=S)SC
- Standard InChI
- InChI=1S/C12H14N2S2/c1-3-6-11-13-9-7-4-5-8-10(9)14(11)12(15)16-2/h4-5,7-8H,3,6H2,1-2H3
- Stored Murcko scaffold
- [N]1C=Nc2ccccc12
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.
- 17804-35-2#4254
- 14740791#43873
- 24785971#46415
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.316
- 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 · 24831756