Molecule card · MolClass #26134
24797752
24797752: 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
- 24797752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26134
- InChIKey
- NTCYFUKGWYZZQQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(C)nc2nonc2(c1(N))
- Standard InChI
- InChI=1S/C8H8N4O3/c1-3-4(8(13)14-2)5(9)6-7(10-3)12-15-11-6/h9H2,1-2H3
- Stored Murcko scaffold
- n1onc2cccnc12
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.
- 4248269#35897
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
- 104.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.372
- 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 · 24797752