Molecule card · MolClass #34363
49672809
49672809: 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
- 49672809Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34363
- InChIKey
- FHIRMJYOKUDZCJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1cccc(c1)C(F)(F)F)OCN2C(=O)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C18H12F3NO4/c19-18(20,21)12-5-3-4-11(8-12)9-15(23)26-10-22-16(24)13-6-1-2-7-14(13)17(22)25/h1-8H,9-10H2
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)Cn2cc3ccccc3c2
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
- 5
- 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
- 63.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.756
- 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 · 49672809