Molecule card · MolClass #28664
26666970
26666970: 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
- 26666970Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28664
- InChIKey
- UILQWCDDYAJXJZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n4nnnc4(C2c3ccccc3(CC(C)(C)N2(C)))
- Standard InChI
- InChI=1S/C20H23N5O/c1-20(2)13-14-7-5-6-8-17(14)18(24(20)3)19-21-22-23-25(19)15-9-11-16(26-4)12-10-15/h5-12,18H,13H2,1-4H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3NCCc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.75
- 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 · 26666970