Molecule card · MolClass #27359
47196208
47196208: 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
- 47196208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27359
- InChIKey
- BLHLCUPWDRSWNT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c3ccccc3(nc2CSCCc12)
- Standard InChI
- InChI=1S/C12H12N2S/c13-12-8-3-1-2-4-10(8)14-11-7-15-6-5-9(11)12/h1-4H,5-7H2,(H2,13,14)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CSCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.912
- 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 · 47196208