Molecule card · MolClass #34431
49641974
49641974: 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
- 49641974Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34431
- InChIKey
- BYMVWAQXDKUGPP-CSKARUKUSA-N
- Canonical SMILES
- CCN2C(=O)c3ccccc3(N=C2(C=Cc1ccc(O)c(O)c1))
- Standard InChI
- InChI=1S/C18H16N2O3/c1-2-20-17(10-8-12-7-9-15(21)16(22)11-12)19-14-6-4-3-5-13(14)18(20)23/h3-11,21-22H,2H2,1H3/b10-8+
- Stored Murcko scaffold
- n1cc2ccccc2nc1C=Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.836
- 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 · 49641974