Molecule card · MolClass #33273
4259908
4259908: 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
- 4259908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33273
- InChIKey
- NCPPLSMWMMYJBL-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))C4(O)(C(=O)Nc3ccc(F)cc34)
- Standard InChI
- InChI=1S/C19H16FN3O3/c1-11-16(17(24)23(22(11)2)13-6-4-3-5-7-13)19(26)14-10-12(20)8-9-15(14)21-18(19)25/h3-10,26H,1-2H3,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)C3[CH]Nc4ccccc43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.032
- 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 · 4259908