Molecule card · MolClass #31589
49646303
49646303: 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
- 49646303Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31589
- InChIKey
- RLGKJWHAKRDOEW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2N=C(CCC2(=O))C(=O)O
- Standard InChI
- InChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)14-11(15)6-5-10(13-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
- Stored Murcko scaffold
- N1=CCC[CH]N1c2ccccc2
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.
- 49677688#31160
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 232.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.48
- 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 · 49646303