Molecule card · MolClass #30527
847837
847837: 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
- 847837Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30527
- InChIKey
- SZYNMCCPUKNXST-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cnnc(NCc1ccccc1)n2
- Standard InChI
- InChI=1S/C10H10N4O/c15-9-7-12-14-10(13-9)11-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,13,14,15)
- Stored Murcko scaffold
- n1nc(ncc1)NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.305
- 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 · 847837