Molecule card · MolClass #35387
4263964
4263964: 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
- 4263964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35387
- InChIKey
- OFAKOCYHENOMPE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Nc2nc(nc(n2)N3CCOCC3)Oc4ccc(nn4)OCc5ccccc5
- Standard InChI
- InChI=1S/C25H25N7O3/c1-18-7-9-20(10-8-18)26-23-27-24(32-13-15-33-16-14-32)29-25(28-23)35-22-12-11-21(30-31-22)34-17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,26,27,28,29)
- Stored Murcko scaffold
- n1nc(OCc2ccccc2)ccc1Oc3nc(nc(n3)N4CCOCC4)Nc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.141
- 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 · 4263964