Molecule card · MolClass #34177
56317688
56317688: 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
- 56317688Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34177
- InChIKey
- PRKBNBANUDDJKI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN(CC=C)C(=O)COn2nnc1ccc(cc12)S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C18H23N5O5S/c1-3-7-21(8-4-2)18(24)14-28-23-17-13-15(5-6-16(17)19-20-23)29(25,26)22-9-11-27-12-10-22/h3-6,13H,1-2,7-12,14H2
- Stored Murcko scaffold
- n1nc2ccc(SN3CCOCC3)cc2[nH]1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.341
- 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 · 56317688