Molecule card · MolClass #35424
4248243
4248243: 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
- 4248243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35424
- InChIKey
- XTOZKKUNDNLAQO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc3cc(oc3(nc2(c1)))C(=O)N4CCN(CC4)Cc5ccc6OCOc6(c5)
- Standard InChI
- InChI=1S/C25H23N3O5/c1-30-19-4-3-17-11-18-12-23(33-24(18)26-20(17)13-19)25(29)28-8-6-27(7-9-28)14-16-2-5-21-22(10-16)32-15-31-21/h2-5,10-13H,6-9,14-15H2,1H3
- Stored Murcko scaffold
- n1c2oc(cc2cc3ccccc13)[CH]N4CCN(Cc5ccc6OCOc6c5)CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.213
- 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 · 4248243