Molecule card · MolClass #25849
26657759
26657759: 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
- 26657759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25849
- InChIKey
- BORDYCDCNXARSZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CN2CCNC(=O)C2(=C1)
- Standard InChI
- InChI=1S/C8H8N2O2/c11-6-1-3-10-4-2-9-8(12)7(10)5-6/h1,3,5H,2,4H2,(H,9,12)
- Stored Murcko scaffold
- [CH]1C=CN2C(=C1)[CH]NCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.055
- 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 · 26657759