Molecule card · MolClass #29094
848722
848722: 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
- 848722Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29094
- InChIKey
- ZNMKSGIVCSDKRG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CSc1nnc2C3CCC(C)(c2(n1))C3(C)(C)
- Standard InChI
- InChI=1S/C15H21N3O2S/c1-5-20-10(19)8-21-13-16-12-11(17-18-13)9-6-7-15(12,4)14(9,2)3/h9H,5-8H2,1-4H3
- Stored Murcko scaffold
- n1nc2c(nc1)C3CCC2C3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.59
- 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 · 848722