Molecule card · MolClass #28688
863857
863857: 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
- 863857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28688
- InChIKey
- OQRFEKDTJZAPAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc3c(nc(C)nc3(c1cnn(c1)c2ccccc2))o4
- Standard InChI
- InChI=1S/C17H14N4O/c1-11-8-15-16(19-12(2)20-17(15)22-11)13-9-18-21(10-13)14-6-4-3-5-7-14/h3-10H,1-2H3
- Stored Murcko scaffold
- n1cnc(-c2cnn(c2)-c3ccccc3)c4ccoc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.139
- 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 · 863857