Molecule card · MolClass #27685
844131
844131: 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
- 844131Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27685
- InChIKey
- STIWFCMLOIYCPT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(N)c3c(n1)c2cc4CCCc4(nc2s3)
- Standard InChI
- InChI=1S/C12H11N5S/c13-10-9-8(16-12(14)17-10)6-4-5-2-1-3-7(5)15-11(6)18-9/h4H,1-3H2,(H4,13,14,16,17)
- Stored Murcko scaffold
- n1cnc2c(sc3nc4c(cc32)CCC4)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.939
- 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 · 844131