Molecule card · MolClass #25597
857046
857046: 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
- 857046Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25597
- InChIKey
- RCHYKGVWNCSGEM-UHFFFAOYSA-N
- Canonical SMILES
- CCc1c(O)nn2cnnc2(c1(C))
- Standard InChI
- InChI=1S/C8H10N4O/c1-3-6-5(2)7-10-9-4-12(7)11-8(6)13/h4H,3H2,1-2H3,(H,11,13)
- Stored Murcko scaffold
- n1nc2cccnn2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.568
- 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 · 857046