Molecule card · MolClass #31938
49671962
49671962: 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
- 49671962Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31938
- InChIKey
- ZZVVQKJZWIDHCT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN2N=C(c1ccccc1)C(=NC2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C19H17N3O3/c1-2-25-16(23)13-22-19(24)20-17(14-9-5-3-6-10-14)18(21-22)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1)-c3ccccc3
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.
- 49671920#29992
- 47195286#31832
- NNc1nnc(c2ccccc2)c(n1)c1ccccc1#152213
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.694
- 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 · 49671962