Molecule card · MolClass #30587
47195897
47195897: 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
- 47195897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30587
- InChIKey
- JVWKQCOSIPNOKD-UHFFFAOYSA-N
- Canonical SMILES
- c2ccc3Nc1ccccc1SCc3(c2)
- Standard InChI
- InChI=1S/C13H11NS/c1-2-6-11-10(5-1)9-15-13-8-4-3-7-12(13)14-11/h1-8,14H,9H2
- Stored Murcko scaffold
- S1c2ccccc2Nc3ccccc3C1
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
- 1
- 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
- 37.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 47195897