Molecule card · MolClass #29901
3716842
3716842: 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
- 3716842Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29901
- InChIKey
- LNDYWRMGFKFDTC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc3nnc(n23)S
- Standard InChI
- InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-16-11-13-12-10(15)14(9)11/h2-6H,1H3,(H,12,15)
- Stored Murcko scaffold
- n1nc2scc(-c3ccccc3)n2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.854
- 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 · 3716842