Molecule card · MolClass #26419
49649625
49649625: 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
- 49649625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26419
- InChIKey
- ICOJQUUOJVMCDP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN3C(=O)c1cccn1c2ccccc23
- Standard InChI
- InChI=1S/C13H10N2O3/c16-12(17)8-15-10-5-2-1-4-9(10)14-7-3-6-11(14)13(15)18/h1-7H,8H2,(H,16,17)
- Stored Murcko scaffold
- n1cc2cccn2c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 62.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.166
- 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 · 49649625