Molecule card · MolClass #33368
22410933
22410933: 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
- 22410933Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33368
- InChIKey
- GRXLCSNHHPZVSK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2N=C(OC2(C)(CC(=O)Nc1ccccc1))c3ccccc3(O)
- Standard InChI
- InChI=1S/C19H19N3O4/c1-13(23)22-19(2,12-17(25)20-14-8-4-3-5-9-14)26-18(21-22)15-10-6-7-11-16(15)24/h3-11,24H,12H2,1-2H3,(H,20,25)
- Stored Murcko scaffold
- N=1[N]C(OC1c2ccccc2)C[CH]Nc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.282
- 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 · 22410933