Molecule card · MolClass #33914
4244909
4244909: 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
- 4244909Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33914
- InChIKey
- AEFAEYKBOOODTA-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSc4nnc(CN2c1ccccc1SC2(=O))n4(c3cccc(c3)Cl)
- Standard InChI
- InChI=1S/C18H14ClN5O2S2/c19-11-4-3-5-12(8-11)24-16(21-22-17(24)27-10-15(20)25)9-23-13-6-1-2-7-14(13)28-18(23)26/h1-8H,9-10H2,(H2,20,25)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)CN3[CH]Sc4ccccc43
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.
- 2067152#15788
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.922 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.745
- 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 · 4244909