Molecule card · MolClass #31817
3715197
3715197: 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
- 3715197Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31817
- InChIKey
- POOCGZJFEZXCMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))SCC(=O)c3cc(C)n(c3(C))c4cc(C)on4
- Standard InChI
- InChI=1S/C19H20N6O2S/c1-10-6-12(3)25-18(20-10)21-19(22-25)28-9-16(26)15-7-11(2)24(14(15)5)17-8-13(4)27-23-17/h6-8H,9H2,1-5H3
- Stored Murcko scaffold
- n1occc1-n2ccc(c2)[CH]CSc3nc4ncccn4n3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.814
- 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 · 3715197