Molecule card · MolClass #29777
24800622
24800622: 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
- 24800622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29777
- InChIKey
- XZSGHXVHVQGRJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(nc3(CN2CCCC2(c1ccc(F)cc1)))c4cc5OCOc5(cc4Cl)
- Standard InChI
- InChI=1S/C22H20ClFN2O3/c1-13-18(11-26-8-2-3-19(26)14-4-6-15(24)7-5-14)25-22(29-13)16-9-20-21(10-17(16)23)28-12-27-20/h4-7,9-10,19H,2-3,8,11-12H2,1H3
- Stored Murcko scaffold
- n1c(occ1CN2CCCC2c3ccccc3)-c4ccc5OCOc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.858 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.707
- 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 · 24800622