Molecule card · MolClass #33740
49672039
49672039: 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
- 49672039Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33740
- InChIKey
- PPQOZJMGBOOJPS-UHFFFAOYSA-N
- Canonical SMILES
- C#Cc1cccc(c1)n3nnc(C(=O)OC)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C18H13N3O2/c1-3-13-8-7-11-15(12-13)21-17(14-9-5-4-6-10-14)16(19-20-21)18(22)23-2/h1,4-12H,2H3
- Stored Murcko scaffold
- n1nn(-c2ccccc2)c(c1)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.926
- 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 · 49672039