Molecule card · MolClass #31142
26725720
26725720: 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
- 26725720Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31142
- InChIKey
- QVAAUWMVCUIBAC-XSFVSMFZSA-N
- Canonical SMILES
- CC3=C(C#N)C(=O)N(CCO)C(=O)C3(=NNc2ccc1c(COC1(=O))c2)
- Standard InChI
- InChI=1S/C17H14N4O5/c1-9-13(7-18)15(23)21(4-5-22)16(24)14(9)20-19-11-2-3-12-10(6-11)8-26-17(12)25/h2-3,6,19,22H,4-5,8H2,1H3/b20-14+
- Stored Murcko scaffold
- [N]1[CH]C=CC(=NNc2ccc3[CH]OCc3c2)[CH]1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.44
- 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 · 26725720