Molecule card · MolClass #25882
49666854
49666854: 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
- 49666854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25882
- InChIKey
- DGMGFSJACFYYGC-TWGQIWQCSA-N
- Canonical SMILES
- O=Nc2nc(O)c(C=C(O)c1ccccc1)nc2(NO)
- Standard InChI
- InChI=1S/C12H10N4O4/c17-9(7-4-2-1-3-5-7)6-8-12(18)14-11(16-20)10(13-8)15-19/h1-6,17,19H,(H,13,15)(H,14,18)/b9-6-
- Stored Murcko scaffold
- n1ccnc(c1)C=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.799
- 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 · 49666854