Molecule card · MolClass #31071
4263387
4263387: 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
- 4263387Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31071
- InChIKey
- BLROVTSIOVQJLB-LTGZKZEYSA-N
- Canonical SMILES
- CCOC(O)=C3C(C)=NC=1c4ccccc4(C(=O)C=1C3(c2cccnc2))
- Standard InChI
- InChI=1S/C21H18N2O3/c1-3-26-21(25)16-12(2)23-19-14-8-4-5-9-15(14)20(24)18(19)17(16)13-7-6-10-22-11-13/h4-11,17,25H,3H2,1-2H3/b21-16+
- Stored Murcko scaffold
- n1cccc(c1)C2[CH]C=NC=3c4ccccc4[CH]C32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.812
- 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 · 4263387