Molecule card · MolClass #26364
4265685
4265685: 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
- 4265685Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26364
- InChIKey
- XSLFSXKVSJKWDI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn3c(nnc3(c2ccccc12))c4ccco4
- Standard InChI
- InChI=1S/C14H10N4O/c1-9-10-5-2-3-6-11(10)13-15-16-14(18(13)17-9)12-7-4-8-19-12/h2-8H,1H3
- Stored Murcko scaffold
- n1nc2c3ccccc3cnn2c1-c4occc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.176
- 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 · 4265685