Molecule card · MolClass #34329
49714859
49714859: 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
- 49714859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34329
- InChIKey
- GCASPVCPPKSKBG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c1CCCc1sc3(NC(=O)c2ccn(CC)n2)
- Standard InChI
- InChI=1S/C16H19N3O3S/c1-3-19-9-8-11(18-19)14(20)17-15-13(16(21)22-4-2)10-6-5-7-12(10)23-15/h8-9H,3-7H2,1-2H3,(H,17,20)
- Stored Murcko scaffold
- n1[nH]ccc1[CH]Nc2sc3c(c2)CCC3
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.
- 49827602#34448
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 49714859