Molecule card · MolClass #26047
26666415
26666415: 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
- 26666415Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26047
- InChIKey
- KPZOWNFFHVSOOM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1(N))n3cnc2c(O)ncnc23
- Standard InChI
- InChI=1S/C12H11N5O/c1-7-4-8(2-3-9(7)13)17-6-16-10-11(17)14-5-15-12(10)18/h2-6H,13H2,1H3,(H,14,15,18)
- Stored Murcko scaffold
- n1cnc2c(ncn2-c3ccccc3)c1
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.
- 21314-05-6#8344
- 85147302#27104
- 7970826#37495
- 4249529#37719
- 7971925#38119
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.353
- 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 · 26666415