Molecule card · MolClass #34625
24817201
24817201: 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
- 24817201Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34625
- InChIKey
- XRCTWEFGGNPOMD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1c(F)cc(F)cc1(F))C3=CC=CN(Cc2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C19H13F3N2O2/c20-13-9-15(21)17(16(22)10-13)23-18(25)14-7-4-8-24(19(14)26)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2=CC=CN([CH]2)Cc3ccccc3
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
- 4
- 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
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 24817201