Molecule card · MolClass #31955
56319761
56319761: 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
- 56319761Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31955
- InChIKey
- CFMWRQLHVFPDOR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)n1(C))c3csc(NC(=O)C2=COCCO2)n3
- Standard InChI
- InChI=1S/C15H17N3O3S/c1-9-6-11(10(2)18(9)3)12-8-22-15(16-12)17-14(19)13-7-20-4-5-21-13/h6-8H,4-5H2,1-3H3,(H,16,17,19)
- Stored Murcko scaffold
- n1c(scc1-c2cc[nH]c2)N[CH]C=3OCCOC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.909
- 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 · 56319761