Molecule card · MolClass #29216
4251681
4251681: 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
- 4251681Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29216
- InChIKey
- WZNFKUJGIDMNDO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1(C))n4nc2CSCc2c4(NC(=O)c3ccco3)
- Standard InChI
- InChI=1S/C18H17N3O2S/c1-11-5-3-6-15(12(11)2)21-17(13-9-24-10-14(13)20-21)19-18(22)16-7-4-8-23-16/h3-8H,9-10H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1c2c(c(N[CH]c3occc3)n1-c4ccccc4)CSC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 4251681