Molecule card · MolClass #27406
3715355
3715355: 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
- 3715355Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27406
- InChIKey
- UENHYJBWTVEINR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccccn1c2c3nnco3
- Standard InChI
- InChI=1S/C10H8N4O/c1-7-9(10-13-11-6-15-10)14-5-3-2-4-8(14)12-7/h2-6H,1H3
- Stored Murcko scaffold
- n1nc(oc1)-c2cnc3ccccn32
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
- 200.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.118
- 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 · 3715355