Molecule card · MolClass #26590
26727929
26727929: 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
- 26727929Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26590
- InChIKey
- VXWGYFKVZCOYCT-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CN2C(=O)C(=CN=C2(C=1))C(=O)O
- Standard InChI
- InChI=1S/C10H8N2O3/c1-6-2-3-12-8(4-6)11-5-7(9(12)13)10(14)15/h2-5H,1H3,(H,14,15)
- Stored Murcko scaffold
- N=1C=C[CH]N2C=CC=CC12
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.061
- 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 · 26727929