Molecule card · MolClass #33765
47198743
47198743: 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
- 47198743Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33765
- InChIKey
- TVUVIADQCUBIFP-FPLPWBNLSA-N
- Canonical SMILES
- O=C(O)c3ccc(Cn2cc(C=C[N+](=O)[O-])c1ccccc12)o3
- Standard InChI
- InChI=1S/C16H12N2O5/c19-16(20)15-6-5-12(23-15)10-17-9-11(7-8-18(21)22)13-3-1-2-4-14(13)17/h1-9H,10H2,(H,19,20)/b8-7-
- Stored Murcko scaffold
- o1cccc1Cn2ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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 · 47198743