Molecule card · MolClass #26773
4258536
4258536: 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
- 4258536Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26773
- InChIKey
- LLPFFRBUBVWHGI-UHFFFAOYSA-N
- Canonical SMILES
- CN2c1ccccc1C4(C2(=O))(C(C#N)=C(N)OC=3C(=O)C=C(CO)OC=34)
- Standard InChI
- InChI=1S/C18H13N3O5/c1-21-12-5-3-2-4-10(12)18(17(21)24)11(7-19)16(20)26-14-13(23)6-9(8-22)25-15(14)18/h2-6,22H,8,20H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C2(C=COC=3[CH]C=COC32)c4ccccc14
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.046
- 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 · 4258536