Molecule card · MolClass #33227
3717044
3717044: 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
- 3717044Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33227
- InChIKey
- JMWZNDZGVDIRNP-UHFFFAOYSA-N
- Canonical SMILES
- CC5Cc1ccccc1N5(Cc2nc(O)c3c(csc3(n2))c4cccs4)
- Standard InChI
- InChI=1S/C20H17N3OS2/c1-12-9-13-5-2-3-6-15(13)23(12)10-17-21-19(24)18-14(11-26-20(18)22-17)16-7-4-8-25-16/h2-8,11-12H,9-10H2,1H3,(H,21,22,24)
- Stored Murcko scaffold
- n1cc2c(nc1CN3c4ccccc4CC3)scc2-c5sccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.269
- 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 · 3717044