Molecule card · MolClass #31221
56323359
56323359: 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
- 56323359Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31221
- InChIKey
- MLBCGCAPYYPYHF-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCCC1)NC(=O)COC(=O)c2nc(ccc2Cl)Cl
- Standard InChI
- InChI=1S/C15H15Cl2N3O3/c16-10-4-5-11(17)19-13(10)14(22)23-8-12(21)20-15(9-18)6-2-1-3-7-15/h4-5H,1-3,6-8H2,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1[CH]OC[CH]NC2CCCCC2
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.
- 57258520#31210
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.374
- 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 · 56323359