Molecule card · MolClass #34106
4261953
4261953: 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
- 4261953Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34106
- InChIKey
- OBUWQUOEIIJJFP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1nsnc1c(c2(C))S(=O)(=O)N4CCN=C4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C18H18N4O2S2/c1-12-10-15-17(21-25-20-15)18(13(12)2)26(23,24)22-9-8-19-16(22)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11H2,1-2H3
- Stored Murcko scaffold
- n1snc2c1cccc2SN3C(=NCC3)Cc4ccccc4
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.
- 4264025#42871
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 112.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.079
- 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 · 4261953