Molecule card · MolClass #30542
49679490
49679490: 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
- 49679490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30542
- InChIKey
- WSRDZTXUMFAXTJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c3CNCc3(nn1c2ccc(cc2)C(=O)O)
- Standard InChI
- InChI=1S/C12H12N4O2/c13-11-9-5-14-6-10(9)15-16(11)8-3-1-7(2-4-8)12(17)18/h1-4,14H,5-6,13H2,(H,17,18)
- Stored Murcko scaffold
- n1c2c(cn1-c3ccccc3)CNC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.563
- 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 · 49679490