Molecule card · MolClass #34426
49643348
49643348: 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
- 49643348Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34426
- InChIKey
- IRKSULICTUSQPI-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2c(C1)sc3nc(nc(c23)N4CCN(CC4)C(=O)CCl)C(C)(C)C
- Standard InChI
- InChI=1S/C21H29ClN4OS/c1-13-5-6-14-15(11-13)28-19-17(14)18(23-20(24-19)21(2,3)4)26-9-7-25(8-10-26)16(27)12-22/h13H,5-12H2,1-4H3
- Stored Murcko scaffold
- n1cnc(c2c1sc3c2CCCC3)N4CC[N]CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.001 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.494
- 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 · 49643348