Molecule card · MolClass #30857
49666087
49666087: 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
- 49666087Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30857
- InChIKey
- POQRZIHNSSPOPV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2c(C(=O)O)c(c1ccc(F)cc1)n3CCCc23
- Standard InChI
- InChI=1S/C15H12FNO4/c16-9-5-3-8(4-6-9)13-12(15(20)21)11(14(18)19)10-2-1-7-17(10)13/h3-6H,1-2,7H2,(H,18,19)(H,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc3n2CCC3
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.
- ZINC05664007#23468
- 17409625#37371
- 17409548#37825
- 17409337#38550
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 79.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.517
- 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 · 49666087