Molecule card · MolClass #25720
26671202
26671202: 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
- 26671202Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25720
- InChIKey
- RDOXHHDFFCDNMS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)=NN1C(=NOC1(C)(C))c2nonc2(N)
- Standard InChI
- InChI=1S/C9H14N6O2/c1-5(2)11-15-8(14-16-9(15,3)4)6-7(10)13-17-12-6/h1-4H3,(H2,10,13)
- Stored Murcko scaffold
- n1onc(c1)C2=NOCN2
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
- 3
- 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
- 102.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.513
- 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 · 26671202