Molecule card · MolClass #34972
17514747
17514747: 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
- 17514747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34972
- InChIKey
- BDJBMVCZLQHUDS-NTEUORMPSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC3=NC(=O)C(=Cc2cccs2)S3
- Standard InChI
- InChI=1S/C16H14N2OS2/c1-10-5-6-12(8-11(10)2)17-16-18-15(19)14(21-16)9-13-4-3-7-20-13/h3-9H,1-2H3,(H,17,18,19)/b14-9+
- Stored Murcko scaffold
- N=1[CH]C(SC1Nc2ccccc2)=Cc3sccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.68
- 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 · 17514747