Molecule card · MolClass #32253
4264718
4264718: 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
- 4264718Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32253
- InChIKey
- BUSRMVBYKJRYIW-WYMLVPIESA-N
- Canonical SMILES
- CCOC(O)=C1C(=O)CCn2c3ccccc3(nc12)
- Standard InChI
- InChI=1S/C14H14N2O3/c1-2-19-14(18)12-11(17)7-8-16-10-6-4-3-5-9(10)15-13(12)16/h3-6,18H,2,7-8H2,1H3/b14-12+
- Stored Murcko scaffold
- n1c2ccccc2n3c1[CH][CH]CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.507
- 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 · 4264718