Molecule card · MolClass #31500
47194972
47194972: 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
- 47194972Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31500
- InChIKey
- HLCJZZSMRAYGTB-UHFFFAOYSA-N
- Canonical SMILES
- C#CCN1N=C(CSC1(=O))c2ccc(C)cc2
- Standard InChI
- InChI=1S/C13H12N2OS/c1-3-8-15-13(16)17-9-12(14-15)11-6-4-10(2)5-7-11/h1,4-7H,8-9H2,2H3
- Stored Murcko scaffold
- [N]1N=C(c2ccccc2)CS[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.77
- 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 · 47194972