Molecule card · MolClass #30323
17432090
17432090: 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
- 17432090Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30323
- InChIKey
- ZETUYIPGZRZFLP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))c5csc(Cc2nc(cs2)C3=Cc4ccccc4(OC3(=O)))n5
- Standard InChI
- InChI=1S/C25H20N2O2S2/c1-14-8-16(3)18(9-15(14)2)20-12-30-23(26-20)11-24-27-21(13-31-24)19-10-17-6-4-5-7-22(17)29-25(19)28/h4-10,12-13H,11H2,1-3H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Cc3nc(cs3)C=4[CH]Oc5ccccc5C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.696
- 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 · 17432090