Molecule card · MolClass #28862
848354
848354: 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
- 848354Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28862
- InChIKey
- OEABJCWBQDFEHZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc2c(nnn2(Cc1ccccc1))C3=NCCO3
- Standard InChI
- InChI=1S/C12H13N5O/c13-11-10(12-14-6-7-18-12)15-16-17(11)8-9-4-2-1-3-5-9/h1-5H,6-8,13H2
- Stored Murcko scaffold
- n1nn(cc1C2=NCCO2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.292
- 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 · 848354