Molecule card · MolClass #31210
57258520
57258520: 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
- 57258520Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31210
- InChIKey
- FKHDQJUUJLDAQN-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCCCC2(NC(=O)C(C)OC(=O)c1nc(ccc1Cl)Cl)
- Standard InChI
- InChI=1S/C16H20Cl2N2O3/c1-9-5-3-4-6-12(9)19-15(21)10(2)23-16(22)14-11(17)7-8-13(18)20-14/h7-10,12H,3-6H2,1-2H3,(H,19,21)
- 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.
- 56323359#31221
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 57258520